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**** ESF Programme ****
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**** RELATIVISTIC EFFECTS IN HEAVY ELEMENT CHEMISTRY ****
**** AND PHYSICS ****
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Newsletter No. 28 (December 16, 1997)
______________________________________________________________
Editor: Bernd Hess, hess@uni-bonn.de
Tel. 49-228-732920
FAX 49-228-732551
______________________________________________________________
The programme 'Relativistic Effects in Heavy-Element Chemistry and Physics'
('REHE') has been initiated by the European Science
Foundation in November 1992 and it is expected to run for 5 years, i.e.
from 1993 through 1997. The programme is intended to strengthen the in-
dicated "field" and to facilitate interactions between European scientists
concerned with related topics.
The 'Steering Committee' of the programme has at present the following
members:
E. J. Baerends (Amsterdam)
J.P. Daudey (Toulouse)
K. Faegri (Oslo)
I.P. Grant (Oxford)
B. Hess (Bonn, Vice-Chairman)
J. Karwowski (Torun)
P. Pyykko (Helsinki, Chairman)
K. Schwarz (Vienna)
A. Sgamellotti (Perugia)
C. Werner (ESF).
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--- E D I T O R I A L
Dear collegues,
as you know, REHE will expire with the end of the year 1997. Still, we
think that the newsletter was very useful, and so we want to continue it.
I am sorry that the section reporting the availability of FELLOWSHIPS will
be missing from now on, but I hope that nevertheless your interest in rapid
communications in the field will be able to maintain the newsletter.
Remember, that in order to keep it up and running, we need your
contributions also in the future. Here I should like to take the
opportunity to thank all those who have contributed in the past.
We are planning that the newsletter shall be edited by the Toulouse group
in the near future. However, until everything is set up, I should like to
ask you to send any material to be published in the newsletter as usual
to my address,
hess@uni-bonn.de
I am confident that also beyond the formal funding period REHE will not
cease to exist, and I should be happy to hear that other means of promoting
our field have been found.
With the best wished for the holidays of the season and for the next year
Bernd Hess
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The next newsletter (#29) is scheduled for February 1998.
Please send material >by e/mail< that enables us to fill the
following topics in forthcoming newsletters
All REHE newsletters are available on www under URL
http://pcgate.thch.uni-bonn.de/tc/hess/esf/nl.html
see also the URL of the European Science Foundation
http://www.esf.c-strasbourg.fr
================================================================================
--- R E S E A R C H N E W S AND R E L A T E D I N F O R M A T I O N
Summaries of recent research or comments to it (up to 1 page),
which are of general interest to the 'REHE' community, may
be submitted by any colleague preferrably by E-mail to my attention.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Panagiotis Marketos]
We have calculated (P. Marketos and T. Nandi), using GRASP,
theoretical lifetimes for O II 3p quartet D, doublet D and 3d
quartet D levels, as well as lifetimes for certain other O II low
lying levels. The results are consistent in general with earlier
theoretical estimates, with a noteable exception : The 3d quartet D
OII term.
Non-relativistic Opacity project lifetimes for this term differ by a factor of
three from the corresponding CIV3 lifetime of the Belfast group,
in which relativity has been accounted for using Breit Pauli
theory. Our result for this lifetime are closer to the CIV3 results.
The situation looks as follows :
3d quartet D average lifetime
Opacity Project CIV3 (Breit - Pauli) GRASP
4.77ns 1.55ns 0.85ns
One important point that emerged from our calculation
is that there exists significant LS mixing between
3d quartet P and 3d quartet D J = 1/2, 3/2 and 5/2 levels.
Objections have been raised to our low predicted value. Those
have been addressed in a recent manuscript that we
have submitted in Zeitschrift fuer Physik D.
I would like to present a brief outlook of the situation,
as we see it :
Our calculations for these lifetimes showed a significant
dependence on the J value of the 3d quartet D fine structure
level, namely :
GRASP lifetimes by Marketos and Nandi
for the OII 3d quartet D fine structure levels
J = 1/2 J = 3/2 J = 5/2 J = 7/2
1.00ns 0.42ns 0.58ns 4.59ns
1) As far as theory goes, we have argued that the
predicted low average 3d quartet D lifetime is due
to extensive CI mixing of 3d quartet P configurations
in the CI description of 3d quartet D levels.
This is consistent with the (accepted) low lifetimes
of the 3d quartet P levels. The Belfast group calculation
[Bell, K. L., Hibbert, A., Stafford, R. P., McLaughlin, B. M.:
Phys. Scr. 50, 343 (1994)], in which LS mixing is present,
also predicts a low average lifetime, 1.55ns (but not as
low as our result, 0.85ns). We have further argued that
absence of LS mixing in the opacity project and Hartree-Fock
calculations is responsible for the corresponding high
average lifetime predictions for the 3d quartet D term
(4.77ns and 3.66ns respectively). We find worth noting
that these high lifetimes are consistent with our prediction
for the 3d quartet D J = 7/2 level (4.59ns), the only level of
the 3d quartet D term for which LS mixing is also
absent in our calculation, since a 3d quartet P J = 7/2
configuration is not possible on symmetry grounds.
2) As far as experiment goes, we have located measurements
for the 3d quartet D lifetimes in 5 pieces of experimental
work. There is again a wide variation of values.
The early measurements [Druetta, M., Poulizac, M. C., Dufay, M.:
J. Opt. Soc. Am. 61, 515 (1971), Pinnington, E. H.:
Nucl. Instr. Methods. 90, 93 (1970)] have been discussed in
[Pinnington, E. H., Donnelly, K. E., Kernahan, J. A.:
Can. J. Phys. 56, 508 (1978)], where it is claimed that
they should be viewed with caution. The results in
[Pinnington, E. H., Donnelly, K. E., Kernahan, J. A.:
Can. J. Phys. 56, 508 (1978)] (1.2(0.4ns and 2.0(ns)
for the average lifetime of 3d 4D are rather low.
To obtain the results in [Pinnington, E. H., Donnelly, K. E., Kernahan, J. A.:
Can. J. Phys. 56, 508 (1978)], curve fitting, but no
ANDC analysis has been used. We believe that it is
not possible to comment on their accuracy.
In the still later measurements of Coetzer et al
[Coetzer, F. J., Kotze, T. C., Mostert, F. J., van der Westhuizen, P.:
Phys. Scr. 34, 328 (1986)], ANDC analysis has been used for
the 3p quartet D levels, but NOT for the 3d quartet D evels.
Further, it has been observed [Nandi, T., Nandini Bhattacharya,
Marketos, P., Mitra, S. K.: to be submitted] that cascades
influence dramatically the 3d 4D lifetime determination for
O II beam energies as low as 334 keV. At 334 keV, the TIFR
result (3.8ns) [Nandi, T., Nandini Bhattacharya, Marketos, P.,
Mitra, S. K.: to be submitted] is consistent with Coetzer's et al
results [Coetzer, F. J., Kotze, T. C., Mostert, F. J.,
van der Westhuizen, P.: Phys. Scr. 34, 328 (1986)]. At lower
beam energies however, the situation changes dramatically.
For the reasons stated, we believe that it is difficult
to assess the accuracy of the 3d quartet lifetimes reported in
[Coetzer, F. J., Kotze, T. C., Mostert, F. J., van der Westhuizen,
P.: Phys. Scr. 34, 328 (1986)].
This leaves us with a measurement performed at TIFR.
The reported low TIFR result (0.87ns) was obtained using
250 keV O II beams. In this manner the above mentioned
cascade problem was eliminated from the lifetime
determination. In addition to using low energy beams,
ANDC analysis has been performed in the TIFR lifetime
determination [Nandi, T., Nandini Bhattacharya, Marketos, P.,
Mitra, S. K.: to be submitted]. For these reasons we believe
that the TIFR measurement provides independent evidence
for a low 3d quartet D lifetime. The experimental result
[Pinnington, E. H., Donnelly, K. E., Kernahan, J. A.:
Can. J. Phys. 56, 508 (1978)] 1.2 ns also supports a
low lifetime argument, but it is difficult to assess its accuracy.
3) Objections not only to the low lifetime, but to our calculations
themselves have been raised.
It has been claimed that we had to demonstrate
that our calculation had converged. We believe that
no theoretician would make a claim of this sort
for a calculation of this type. Indeed, there are very
accurate calculations on the ground state of
two-electron systems. These however do not answer
questions relating to the structure and properties of
excited levels. There are also some highly
inaccurate calculations, in which single determinantal
wavefunctions have been used, which however managed
to reproduce inverted fine structure splittings to an
accuracy of 10^-3 cm^-1 (Pyper, N.C., and Marketos, P., 1981,
J. Phys. B: At. Mol. Phys., 14, 4469). The difficulties
of performing accurate calculations on a whole set
of levels of the type examined in this work are known.
It is also known that, in some cases, even extremely accurate
calculations might not reproduce the "exact" result, if
for instance the calculation converges faster for one of
the levels influencing the relevant property.
The question, in our opinion, is not therefore
whether a calculation is accurate, but whether its
accuracy is such that the unrecovered correlations do
not influence the relevant property under investigation.
The argument above does not answer the question
"Which calculation is more accurate". This is a delicate
issue and one that is not easy to answer. Calculations
are broadly divided into two classes, those involving
basis sets and numerical calculations of the GRASP type.
Comparisons between calculations in these classes have
also to include a reference on the ground state energy :
Basis set calculations allow, by suitable choice of
parameters and exponents, the reproduction of the energy
spectrum. In our opinion, this does not automatically
imply accuracy.
Calculations performed with GRASP in its
present form, require that a common set of
orbitals be used for all levels, between which
transitions are evaluated. Whereas this requirement
may be overcome in some very simple cases, this is not
the case for our calculation. For the lifetime evaluation
of the levels investigated, we need a satisfactory description
(in absolute terms) not only of those levels, but also
of all lower lying levels of the same symmetry, as well
as a reasonable description (in absolute terms)
of all levels that the level
of interest might decay. The levels investigated span an
energy range of more than 1 a.u. Our calculation, within
the orbital and configuration sets used, satisfies the
requirement of orthogonality between levels.
The additional requirement of using a non-orthogonal set
may not unfortunately be satisfied with the program in
its present form. This partly reflects on the quality
of excitation energies obtained in our work.
The authors are familiar with the work of Fischer,
in which, using GRASP, a systematic extension of
the basis and configuration sets is performed. We
have implemented a similar procedure since 1986,
which has been subsequently published
(Marketos, P., and Lambropoulos, P., 1990, Zeits. Phys. D., 15, 185,
A relativistic CI study on the J=1/2 even spectrum of SrII,
and Marketos, P., Zambetaki I., and Kleidis, M., 1993,
Zeits. Phys. D., 27, 17-27, A relativistic CI study on OIII :
Wavefunctions, excitation energies and transition probabilities).
These proved to be extremely time-consuming.
There is a point at which a calculation should stop,
and we chose for OII not to go beyond the 3-manifold.
Clearly, larger calculations are welcome. Whether these
confirm our prediction is still an open matter.
The smallness of the lifetimes indicates to us however
that inclusion of configurations from the 4-manifold
should not influence the result dramatically. We
would like to point out that Fischer's calculation,
for NI, isoelectronic to OII, has only been performed
for certain quartets in NI (J. Phys. B: At. Mol. Opt. Phys.
27 (1994), 4819). Transition energies there are in very
good agreement with experiment and transition probabilites
agree in the two gauges. We believe however that the
picture would have been different, had doublet levels
been included.
Our calculations were carried out using a well defined
procedure. Agreement with the calculations of Bell et al,
as well as with experiment, for the rest of the level
lifetimes was an indication to us that the
charge distributions employed in our work
were adequate for this particular problem.
These charge distributions were then shown to
be related to a relativistic effect, resulting in a
J-dependence for the level lifetimes. We thought
this worth reporting.
These arguments can not however be made
more quantitative. We agree that to answer
questions on accuracy, a systematic procedure,
involving enlarging the basis and configuration
sets and observing the rate of convergence of
the calculation, is required. Even this however
does not answer the question of whether the
proper basis set (numerical or otherwise) has
been chosen in the first place.
OII is rather light and contains only a few electrons.
If one accepts the arguments above, the question
on whether one may compute all its level properties through
"a calculation that has converged" could well, in our opinion,
form the basis for a discussion of the Penrose type
on computability. After all, the three body classical
problem can not be
solved exactly. Why should a many body
quantum problem be ?
This discussion however lies in domains
outside the scope of "Lifetimes for Certain OII Levels".
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Vladimir Malkin]
Report on the visit of Bernd Schimmelpfennig to
the Institute of Inorganic Chemistry, Slovak Academy of Sciences,
2nd - 22nd of October 1997
The importance of relativistic effects for proper description of NMR
parameters was demonstrated in many papers (ref. 1 and cited therein).
Special attention was paid to spin-orbit interaction which dramatically
affects the NMR chemical shift (CS) of even light elements like
hydrogen and carbon in systems where they are connected with heavy
elements like Br and I (1,2,3). Few approaches based on DFT (1) and
HF (3) methods for calculations of the spin-orbit (SO) corrections
to NMR chemical shifts were recently developed. All of them
involve calculations of matrix elements from the SO operator. Since
the calculation of two-electron SO matrix elements is very demanding with
respect to computation time and required disk space most of the calculations
up to now were performed with one- electron SO operator only.
One of the possible ways to avoid the problem with the calculation and
storage of the two-electron SO integrals is to use the mean-field
spin-orbit approximation to SO integrals (4), where the two-electron
integrals appear only intermediately in the mean-field generation for
the seperate atoms.
This application on NMR chemical shifts would also provide an
additional test for the quality of the mean-field spin-orbit
approximation which was up to now applied to the calculation of
spin-orbit-splittings only).
The goal of the visit of Bernd Schimmelpfennig to Bratislava was
to merge the AMFI-code (developed by him recently (5)) for the
mean-field spin-orbit integrals calculations with our deMon-NMR
(6) code for calculation of NMR parameters using density
functional theory.
During the visit of Bernd Schimmelpfennig at the Institute of Inorganic
Chemistry (Bratislava) an interface between AMFI and the deMon codes
was setted up and, additionally, we were also able to improve the interface
of the two-electron integrals (EAGLE code of Bernd Hess) with our codes,
that we have used so far. The use of the AMFI-code for calculation of SO
corrections to CS demonstrates that:
1. the mean-field approximation (including the neglect of multi-center
integrals) works surprisingly well providing results very close to those
calculated with the EAGLE code;
2. the use of the DFT (deMon) code instead of a Hartree-Fock code
in atomic calculations (required for mean-field approximation)
practically do not affect the results;
3. the use of the mean-field approximation significantly reduces the amount
of used disk space and speeds up the calculations significantly
(in comparison with the use of the two-electron SO integrals). The
required CPU time for calculation of SO correction using mean-field is
only a small amount of the total time needed for the SCF iterative
procedure in DFT calculations of CS. Thus the use of this approach will
allow us to apply the mean-field approximation to the calculation of
SO corrections to CS for large systems which were out of scope so far
(with the use of the two-electron SO integrals).
Although the planned implementation/interfacing was finished
successfully and systematic tests were carried out for the
HX-sequence(X=F,Cl,Br,I), the visit of Bernd Schimmelpfennig at our
Institute was a bit to short (3 weeks). Therefore we had no time to
finish the project and, as we had actually planned, to write a
corresponding publication. Hopefully the paper will be submitted in
a few weeks.
Another possible application of mean-field approximation to SO integrals
is the calculation of g-tensor since the major contribution to g-tensor is
due to the SO effect. This work is in progress.
The report is written by Vladimir G. Malkin and Bernd Schimmelpfennig
References
----------
1. V. G. Malkin, O. L. Malkina, D. R. Salahub, Chem. Phys. Lett.
261 (1996) 335.
2. M. Kaupp, O.L. Malkina, and V.G. Malkin, Chem. Phys. Lett, 265 (1997) 55.
3. H. Nakatsuji, M. Hada, T. Tejima, T. Nakajima, M. Sugimoto, Chem. Phys.
Lett. 249 (1996) 284, and further work cited therein.
4. B.A Hess, C.M Marian, U. Wahlgren, and O. Gropen. Chem. Phys. Lett.,
251 (1996) 365.
5. AMFI, an atomic mean-field spin-orbit integral code by
Bernd Schimmelpfennig, Stockholm(1996).
6. V.G. Malkin, O.L. Malkina, L.A. Eriksson and D.R. Salahub, in: "Modern
Density Functional Theory: A Tool for Chemistry"; Theoretical and
Computational Chemistry, Vol. 2, Eds. J. M. Seminario, P. Politzer,
Elsevier, Amsterdam, 1995.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Gerhard Soff]
\documentstyle[preprint,aps]{revtex}
\begin{document} \draft \narrowtext \noindent
{\bf Report about the research performed by Dr.~A.~Nefiodov
during his visit at the TU Dresden}
\vspace{0.5cm}
The major aim of the visit has been devoted to the investigations of
self-energy (SE) corrections to the hyperfine structure (HFS) in few-electron
bismuth ions. To solve this problem, we employed a new dynamical
proton model for the HFS [1] and the multiple commutator expansion (MCE)
method for SE calculations [2]. The lowest-order electron SE
radiative corrections in the dynamical model are analogous to the diagrams
that describe the radiative corrections to the interelectron
interaction in multicharged ions. The contributions of these graphs to
the ground-state Lamb shift in two-electron highly charged
ions were already calculated. In our case there is instead of a one electron
line the proton line corresponding to the proton in the field of the
Saxon-Woods potential of the Pb core.
To perform the numerical calculations, we planed
to generalize the approach suggested by P. Indelicato and P. Mohr [3].
In this approach, the starting point for the calculation is the expression
for the SE level shift. The screening effect due to the interaction with the
other particle(s) is regarded as a small modification in the external
potential $\delta V$ with respect to the background (for example, Coulomb)
potential. An expression for the correction is obtained by expanding the
various parts of the exact SE formula to first order in powers of $\delta V$.
One essential point in this method is that the potentials under
consideration display spherical symmetry. This implies
that the angular and radial variables can be separated.
In the case of the dynamical model, we do not deal with the
potential but with the perturbation which acts almost as a potential.
Besides, the HFS interaction has no spherical symmetry. The angular and
radial variables can not be separated in this case. However, our
investigation has demonstrated that at least for some parts
it is possible to derive a set of spherically
symmetrical equations with a perturbation involving the Dirac
$\gamma_5$-matrix. This effective perturbation in first
order of perturbation theory is equivalent to the original HFS
nonspherical interaction (for M1 as well as for E2 contributions). The
variables in the Dirac equation with the effective perturbation can be
separated. The corresponding
solutions depend on the total quantum number $F$.
The difference of two SE contributions calculated for wave functions with
different $F$-dependency should yield the corresponding HFS splitting.
However, for diagrams of the vertex kind we
suggested a different way of solution. In this case,
we expanded the expressions corresponding to the vertex graph in powers
of $\beta r$ where $\beta$ is the difference of
Dirac B-spline eigenvalues and $r$ is the
spatial distance between the electron and proton. In this way, the double
series over the whole Dirac spectrum appears which is analogous to
the expansion of the usual SE graph within the MCE method.
For numerical calculations of the expression for the
SE correction obtained in the framework of MCE
approach [2], different independent variants of codes have been
written. It turned out that all our results coincided with each
other. However, there is no
$n$-convergency in the MCE method. We plan to complete these calculations
before we can publish our results on self-energy corrections to the
hyperfine splitting in highly charged bismuth ions.
\vspace{0.5cm}
\noindent
{\bf References}
\noindent
[1] L.~N.~Labzowsky, W.~R.~Johnson, G.~Soff, and S.~M.~Schneider,
Phys.~Rev.~A {\bf 51}, 4597 (1995). \\\noindent
[2] L.~N.~Labzowsky and I.~A.~Goidenko,
J.~Phys.~B {\bf 30}, 177 (1997). \\
\noindent
[3] P.~Indelicato and P.~Mohr,
Theor.~Chim.~Acta {\bf 80},
207 (1991).
\end{document}
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Jozef Sienkiewicz]
[report on the ESF scholarship of J.E. Sienkiewicz at University of Kassel]
Report on a scientific stay
by: J.E. Sienkiewicz (Technical University of Gdansk)
at: University of Kassel
with: S. Fritzsche
from 16th to 29th November 1997.
During my stay in Kassel, we had extensive and stimulating discussions on
relativistic aspects of electron scattering from atoms. Also, I gave a
talk on relativistic methods in electron and positron scattering from
heavy atoms. Other part of the visit was devoted to work on the numerical
code ESDP (Electron Scattering Dipole Polarizability). Several
improvements has been made. On the end we agreed on the future
collaboration which includes calculations of relativistic atomic structure
and electron scattering.
We want to thank ESF for providing funds to make this visit possible.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Jacek Kobus]
A comparison of finite basis set and finite difference Hartree-Fock
calculations for the InF and TlF molecules
D. Moncrieff, Supercomputer Computations Research Institute, Florida
State University, Tallahassee, FL 32306, U.S.A.
J. Kobus, Instytut Fizyki,Uniwersytet Mikolaja Kopernika,
ul. Grudziadzka 5, 87-100 Torun, Poland and
S. Wilson, Rutherford Appleton Laboratory, Chilton, Oxfordshire OX11
0QX, England.
(Accepted for publication in Molecular Physics)
A comparison is made of the finite basis set approach (the algebraic
approximation) and finite difference methods in calculations using the
Hartree-Fock model for the ground states of the heaviest Group IIIb
fluorides: indium fluoride and thallium fluoride molecules. The InF
and TlF molecules are considered as a prototype for systems containing
increasingly heavy atoms and numbers of electrons. New finite
difference Hartree-Fock calculations for the GaF ground state improve
upon the results obtained in our previous study. The convergence of
the calculations carried out within the algebraic approximation is
monitored by employing systematically constructed basis sets of
increasing size. The dependence of the finite difference calculations
on the numerical grid employed is discussed. For the InF molecule, the
total Hartree-Fock energy obtained with a grid of 595x595 points lies
15 microhartree below the finite basis set energy. For the ground
state of TlF the finite basis set energy lies about 61 microhartree
above the converged finite difference result obtained on a grid of
595x595 points. For the TlF molecule, the matrix element, X, required
to evaluate the electric dipole moment volume interaction for the
elementary particles in the Tl nucleus is evaluated from the finite
difference Hartree-Fock wave function.
One of us (JK) is grateful to the European Science Foundation
Relativistic Effects in Heavy Element Chemistry and Physics programme
for supporting a visit to the Rutherford Appleton Laboratory during
which a part of this work was carried out.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Stefan Fritzsche]
Stephan Fritzsche and Nathalie Vaeck
Report on the research visit of S. Fritzsche (University of Kassel, Germany)
at the Free University of Bruessels (ULB), REHE grant 14-97
Information about the decay of inner-shell vacancies are important for
several reasons. For example, (relative) transition probabilities involving
inner shells have to be known in order to derive initial vacancy distributions
and ionization cross sections which are induced from collisions with electrons,
protons, and heavy ions. Moreover, such information are also applied in
various techniques of chemical analysis based upon the emission of inner-
shell x-rays.
Recent experimental developments on coincidence techniques nowadays allows
for a much higher resolution of x-ray spectra where even individual line
intensities might be extracted with confidence. Beside of studying the
satellite and hypersatellite x-ray emission for atoms with double or even
multiple vacancies, recent interest was focused on two-electron-one-photon
(TEOP) transitions which arise due to correlations of the (inner-shell)
electrons. Most important among these TEOP transitions are the K_alpha_alpha
transitions where two L-shell electrons fill the two 1s holes simultaneously
while only one photon is emitted.
Our theoretical study of such inner-shell phenomena mainly concerned a detailed
analysis of different x-ray spectra which have been recorded experimentally.
In the work of Auerhammer and co-workers (1988), double K-shell vacancies in
aluminium have been induced by electron bombardment. This experimental
technique enables a very accurate determination of the branching ratio
between the TEOP transitions and the corresponding hypersatellite lines, which
then can be used to test different theoretical models. -- We investigated
these relative line intensities by using both, MCHF and (relativistic) MCDF
wave functions. Apart from the relaxation of the electron density due to the
decay we were able to include a considerable amount of core-core and
core-valence correlation contributions into the MCHF computations. We have
also started to investigate the variation of the branching ratio as a function
of the number of holes in the L-shell.
A second case study concerned the relativistic computation of the
K_beta1 / K_alpha and K_beta3 / K_alpha hypersatellite line ratios for silver
which have been reported from experiment about twice as large as previously
found with Dirac-Fock (DF) wave functions. By using an extended MCDF wave
function expansion a more appropriate description of the atomic states
can be obtained. However, such calculations are rather demanding due to
polarization contributions from different inner-shells which need to be
taken into account. Good agreement with experimental results have been
found for the hypersatellite K_alpha and K_beta energy shifts whereas the
large enhancement of the corresponding intensity ratios could only partially
been confirmed by our computations.
In summary, our theoretical analysis of different (satellite and TEOP) x-ray
spectra showed that inner-shell correlations may play an important role
for the decay mechanisms of multiple vacancy states. Thus, these effects
cannot be understood in a pure relativistic central-field approximation
as it was predominantly applied during the last two decades. To allow for
a more detailed analysis of such inner-shell processes, new computational
schemes for including effects of correlation and the redistribution of
the electrons were discussed.
A paper reporting on these investigations is currently be prepared for
publication.
S. Fritzsche is grateful for the hospitality at the Laboratory of Molecular
Chemistry and Physics at ULB and to all Belgium colleagues, in particular to
Dr. M. Godefroid, for stimulating and fruitful discussions.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
================================================================================
--- C O N F E R E N C E N E W S
'Conference News' (in general they should NOT overrun about 1 page)
may be provided by organizers or their scientific secretaries. --
For meetings and workshops supported by ESF the submission of such
a report is a m u s t . To facilitate my job the reports should
be forwarded to my attention via E-mail.
Also please send information about conferences that might be of interest
for the members of the REHE community.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Jacek Karwowski]
F I R S T A N N O U N C E M E N T
A REHE School and Workshop
SPIN-ORBIT COUPLING IN CHEMICAL REACTIONS
Dates: Saturday, January 24 till Tuesday, January 27, 1998
Place: Institute of Physics, Nicholas Copernicus University, Torun, Poland
Sponsors: REHE Programme of the European Science Foundation and
Nicholas Copernicus University in Torun, Poland
Scientific Chairman: Boris Minaev (Cherkassy, Ukraine)
Local Organizer: Jacek Karwowski [elm: rehe@phys.uni.torun.pl; tel: (++)(4856)21065]
Preliminary list of lectures:
R. Ferber (Riga): Spin-orit coupling (SOC) effects in spectra of Te2 molecule.
J. Karwowski (Torun): Introduction to the relativistic theory of many-electron systems.
C. Marian (Bonn): The performance of the spin-orbit mean-field approximation in
molecular calculations
B. Minaev (Cherkassy): SOC effects in the spectra and reactivity of organic molecules.
P. Pyykko (Helsinki): Relativistic effects in the chemistry of heavy elements.
C. Ribbing (Leuven): SOC in 3d element photochemistry.
A. Sadlej (Torun): Relativistic calculations for small molecules.
B. Schimmelpfennig (Stockholm): SOC effects in surface chemisorption and in catalysis.
H.-J. Werner (Stuttgart): Ab initio study of SOC effects in molecular spectra and
reaction dynamics.
The workshop will concentrate not only on theoretical methods and computational details,
but also on qualitative findings of SOC manifestations in the spectra and reactivity of
molecules. The conceptual importance of SOC effects in chemistry will be emphasized.
A poster session will be organised. The contributors are requested to submit an abstract.
The School and Workshop are open to all scientists willing to attend, but the number of
participants will be limited to 70. Selection will be made on the basis of the affinity
to the topics of the workshop. Also priority will be given to young researchers from
the former Soviet Union and from the East European Countries.
Very limited funds to cover all or part of the local expenses (accommodation in double
rooms in a student dormitory and meals in a student mensa) for participants from "less
favoured" countries are available. Prospective participants, whose participation is
dependent on this type of support, are asked to indicate this on their registration
form. The information about support granted will be distributed together with the second
circular. It should be emphasized that this support programme is open to participants
from less favoured countries only; applications from European Union member states,
Norway, Iceland, Switzerland, the United States of America, Canada, Japan, Australia,
and other countries of similar economic standing, will not be considered.
The total cost of three nights in a double room in the student dormitory and of meals
in the student cafeteria amounts to 150.- zl (i.e. about 75.- DM). Cost of accommodation
in a hotel ranges from 100.- zl to 300.-zl (i.e. from about 50.- DM to 150.- DM) per
night, depending on the standard. The organizers may assist in arranging the
accommodation. There will be no conference fee, however the participants will be requested
to pay a hotel reservation deposit which will be reimbursed on the arrival.
If you are interested in receiving further details of the Workshop then please e-mail
the ASCI registartion form attached to this document to the address:
rehe@phys.uni.torun.pl
or send a filled in paper copy of the registration form to:
J. Karwowski (REHE)
Instytut Fizyki UMK
ul. Grudziadzka 5
PL-87-100 Torun, Poland
Please send ONLY the form (after removing the information part).
Deadline for registration: 15 December 1997.
Deadline for final reservation of accommodation: 1 January 1998.
Deadline for final registration and submission of abstracts: 1 January 1998.
------------------------------------------------------------------------------------------
PLEASE SEPARATE HERE THE FORM FROM THE REST OF THE DOCUMENT
------------------------------------------------------------------------------------------
REGISTRATION FORM
SPIN-ORBIT COUPLING IN CHEMICAL REACTIONS
Saturday, January 24 - Tuesday, January 27, 1998
Institute of Physics, Nicholas Copernicus University, Torun, Poland
Please use BLOCK LETTERS or typewriter
Last name: ________________________________________________________
First name: ________________________________________________________
Department: ________________________________________________________
Institution: ________________________________________________________
Street address: ________________________________________________________
Postal code: ______________ City: ___________________________________
Country: ________________________________________________________
Telephone: ______________________ Fax: ________________________
Electronic mail: ________________________________________________________
In order that I can participate in the conference, I need the following
support (please specify how much support you need for travel and how much
out of 150.-zl for the local expenses):
travel:
local expenses:
Receiving financial support implies accommodation in double rooms in a
student dormitory and receiving tickets for the student cafeteria.
_ _
I am a student |_| a post-doctoral fellow |_|
I will require the following type of accommodation:
_ _ _
student dormitory |_| single hotel room |_| double hotel room |_|
standard of the hotel:
_
I would be willing to share a double room |_| with:
The actual reservations must be made on forms that will be distributed with
the second circular.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
================================================================================
--- P A P E R S F U N D E D B Y R E H E
>>> please send a preprint of papers funded by REHE to Bernd A. He\ss,
>>> Institut f\"ur Physikalische und Theoretische Chemie, Universit\"at Bonn,
>>> 53115 Bonn, Germany
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Dage Sundholm]
D. Sundholm and E. Ottschofski, "Relativistic Multiconfiguration
Hartree-Fock by Means of Direct Perturbation Theory",
Intern. J. Quantum Chem. 65 (1997) 151-158.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
--- P O S I T I O N S available
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Hubert Ebert]
Post-doctoral Position
Condensed Matter Theory
Munich, Germany
Applications are invited from European Union nationals,
excluding German residents, for the above position funded
by the European Training, Mobility and Research Network
"Ab-initio Calculations of Magnetic
Properties of Surfaces, Interfaces and Multilayers"
The position is available for 1 year starting 1st of January
1998 or later. There is some chance that this can be
extended by a second year. The applicant should not be
older than 35 and should have some experience in computational
Condensed Matter Theory. She/he is expected to contribute
to the current projects of our group in Munich within
the mentioned network. This implies that she/he is
willing to collaborate with the other members of the
network as well. Most of our work deals with spectroscopy,
transport and hyperfine interaction dealt with using
relativistic multiple scattering theory. Some experience
in this area would be helpful but not necessary.
More detailed information concerning the project
can be obtained upon request.
Some information on Munich can be found on:
http://www.leo.org/leo_e.html
http://www.munich-online.de/enmunich_online.html
Finally and most important: the salary will be around
DM 3200.- tax free.
All applications should be sent to:
===========================================================
Prof. Dr. H. Ebert
Institut f"ur Physikalische Chemie
Universit"at M"unchen
Theresienstr. 37-41
D-80333 M"unchen
Tel.: (089) 23 94 - 46 42 / - 42 18
Fax.: (089) 28 05 - 248 and (089) 23 94 - 4158
Email: he@gaia.phys.chemie.uni-muenchen.de
===========================================================
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
================================================================================
--- P O S I T I O N S sought
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[no material for this section in the current newsletter]
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
================================================================================
--- ADDRESS LIST
This newsletter is mailed to all collegues presently in the REHE mailing
list.
If you don't find your name in the list below, please complete the form
and send it back per e-mail to hess@uni-bonn.de
>>> PLEASE include TEL, FAX, E-MAIL <<<
=================================================================
I am interested in receiving the REHE newsletter
NAME
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TEL
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FAX
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MAIN RESEARCH INTERESTS
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
ARGENTINA
1) Gustavo Adolfo Aucar
BELARUS
2) Lavrenov Alexandre
BELGIUM
3) Michel Godefroid
CANADA
4) S.P. Goldman
5) Gulzari Malli
6) Vedene H. Smith,Jr.
7) Jiahu WANG
DENMARK
8) Jens Peder Dahl
9) Hans J\o rgen Aa. Jensen
10) Sheela Kirpekar
11) Jens Oddershede
12) Sten Rettrup
13) Stephan P.A. Sauer
14) Joern Thyssen
ESTONIA
15) Uko Maran
FINLAND
16) Tapio T. Rantala
17) #e runeberg@csc.fi
18) Dage Sundholm
19) Juha Vaara
FRANCE
20) P. Braunstein
21) H. Chermette
22) Chantal Daniel
23) J. P. Desclaux
24) Jean-Pierre Dognon
25) Pascal H. Fries
26) Jean-Louis Heully
27) Paul INDELICATO
28) Elise Kochanski
29) Pascale MALDIVI
30) Michel Pelissier
31) RABBE Catherine
32) Marie-Madeleine ROHMER
33) Christian Teichteil
GERMANY
34) Aleksey B. Alekseyev
35) Dirk Andrae
36) John BANHART
37) Robert J. Buenker
38) Zhengli Cai
39) Klaus Capelle
40) Michelle Carnell
41) Christian Chang
42) Geerd H. F. Diercksen
43) Klaus Dietz
44) Michael Dolg
45) Reiner Dreizler
46) Carsten Duesterhoeft
47) Hubert Ebert
48) Eberhard Engel
49) Roland Feder
50) Timo FLEIG
51) Gregor-Martin Fehrenbach
52) Robert Franke
53) Burkhard Fricke
54) Lothar Fritsche
55) Norbert Geipel
56) Walter Greiner
57) E.K.U. Gross
58) Christoph Heinemann
59) J\"urgen Hinze
60) Siegfried Huebener
61) Martin Kaupp
62) Stefan Keller
63) Dietmar Kolb
64) Karl Klinkhammer
65) J. Hrusak
66) J. V. Kratz
67) J. K\"ubler
68) W. Kutzelnigg
69) J. Ladik
70) Wenjian Liu
71) M. Mahnig
72) Christel M. Marian
73) Franz Mark
74) Christoph Maerker
75) Martin Moedl
76) Konstantin M. Neyman
77) Andreas Nicklass
78) Edgar Ottschofski
79) Valeria Pershina
80) S.D. Peyerimhoff
81) H. Pilkuhn
82) Bernd Reichert
83) Markus Reiher
84) Manuel Richter
85) Notker R\"osch
86) Matthias Schaedel
87) Werner Scheid
88) Paul von Ragu\'e Schleyer
89) Hubert Schmidbaur
90) W.H.Eugen Schwarz
91) Wolf-Dieter Sepp
92) Gerhard Soff
93) Michael Springborg
94) Hermann Stoll
95) Detlev Suelzle
96) Birgit Willerding
97) G\"unter Wunner
GREECE
98) P. Marketos
HUNGARY
99) Laszlo Nyulaszi
ISRAEL
100) Ephraim Eliav
101) Uzi Kaldor
ITALY
102) Maurizio Casarin
103) E. Clementi
104) Paolo Palmieri
105) Lorenzo Pisani
106) Angela Rosa
107) Mauro Stener
LITHUANIA
108) Bogdanivicius Pavlas
109) Zenonas Rudzikas
110) Dalia Satkovskiene
111) Juozas Sulskus
MALAYSIA
112) Mat Roni Abdul Rahman
Library
Universiti Sains Malaysia
Minden, 11800 Penang
Malaysia
NETHERLANDS
113) Simon Faas
114) Bert de Jong
115) Erik van Lenthe
116) Joop van Lenthe
117) Hirzo Merenga
118) Wim Nieuwpoort
119) Jaap G. Snijders
120) Lucas (Luuk) Visscher
NEW ZEALAND
121) Peter Schwerdtfeger
NORWAY
122) Odd Gropen
123) Jon K. Laerdahl
124) Aase Marit Leere Oeiestad
125) Inge Roeggen
126) Trond Saue
127) Ole Swang
OESTERREICH
128) Dieter Gruber
129) Robert Polly
POLAND
130) Maria Barysz
131) Jacek Bieron
132) Jacek Kobus
133) Zdzislaw LATAJKA
134) Andrzej Wojciech Rutkowski
135) Jacek Migdalek
136) Barbara Nissen-Sobocinska
137) Szczepan Roszak
138) J'ozef Eugeniusz Sienkiewicz
139) Maria Stanek
140) Radoslaw Szmytkowski
PORTUGAL
141) Jose Manuel Pires Marques
142) Fernando Costa Parente
143) Jose Paulo dos Santos
RUSSIA
144) Titov Anatoli
145) Alexander A. BAGATUR'YANTS
146) Vladimir Shabaev
147) V.L. Yakontov <\"m1s2s::yakhontov\"@cosmo.physi.uni-heidelberg.de>
SLOVAKIA
148) Stanislav Biskupic
149) Martina BITTEREROVA
150) Vladimir Kelloe
151) Vladimir G. Malkin
152) Miroslav Urban
SOUTH KOREA
153) Kyoung-Koo Baeck
154) Yoon Sup Lee
SPAIN
155) Inmaculada Martin
156) Luis Seijo
SWEDEN
157) Lars A. Bengtsson-Kloo
158) Stephan Fritzsche
159) Sven Larsson
160) Boris Minaev
161) Jeppe Olsen
162) Ann-Marie M\aa rtensson-Pendrill
163) Arne Ros\'en
164) Andrzej J. Sadlej
165) Per Svensson
166) Ulf Wahlgren
SWITZERLAND
167) Helmut Sigel
168) Walter Thiel
UNITED KINGDOM
169) Dr. S. Ait-Tahar
170) G. Y. Guo
171) Richard E. Moss
172) A. M. Simper
BNFL Company Research Laboratory
Springfield Works Salwick
Preston PR4 OXJ
173) Haakon Skaane
174) Harry Quiney
175) Stephen Wilson
USA
176) Kenneth George Dyall
177) Walter C. Ermler
178) Charlotte Froese Fischer
179) Yasuyuki Ishikawa
180) Svetlana Kotochigova
181) Jian LI
182) Ajaya K. Mohanty
183) Farid A. Parpia
184) Georg Schreckenbach
185) Robert M. Shroll
STEERING COMMITTEE
186) E.J. Baerends
187) J.P. Daudey
188) Knut Faegri
189) Ian P. Grant
190) Bernd Artur He\ss
191) J. Karwowski
192) Pekka Pyykk\"o
193) Karlheinz Schwarz
194) A. Sgamelotti
195) Catherine Werner
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
End of REHE Newsletter No. 28