***************************************************************
**** ****
**** ESF Programme ****
**** ****
**** RELATIVISTIC EFFECTS IN HEAVY ELEMENT CHEMISTRY ****
**** AND PHYSICS ****
**** ****
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Newsletter No. 26 (August 23, 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).
================================================================================
--- E D I T O R I A L
Please send material for the forthcoming newsletter to my attention,
hess@uni-bonn.de
The newsletter will be sent out every second month around the 10th day
of the month. Contributions should arrive in Bonn until the end of the
preceding month.
| The next newsletter (#27) is scheduled for October 1997.
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
================================================================================
--- F E L L O W S H I P S
In the framework of the REHE programme, there is support available
for visits of doctoral students and also for senior scientists at
institutions in a foreign partner country. This support covers visits
lasting 2-4 months ("long-term visits") which will give the holders
time to acclimatize to the methods used in the host laboratory as well as
short visits ("short-term visits") of only a few days.
Please send a short application detailing the project, the names of the
scientists involved and the aproximate date and duration of the visit
to either Pekka Pyykko or Bernd Hess. Please refer to REHE newsletter #16
for details.
Please indicate >who wants to go >when >where, >what shall be done and
>how much money (in FRF) is required.
As a rule, the steering committee members will decide on the applications
on occation of ther meetings.
Applications for visits that require decision in the interim time between
steering committee meetings may still be handled by means of consultation
within the steering group.
After the journey, a short report about the scientific accomplishments
is required. Please send a version by e-mail in a form suitable for
publication in a REHE newsletter to hess@uni-bonn.de
Should the planned dates of your stay change for any reason, you are
requested to notify the Chairman and the Vice-Chairman (preferrably by
e-mail) as soon as possible with a copy to the ESF.
================================================================================
--- 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 Jon Laerdahl]
Report on the visit of Dr. H.M.Quiney (Oxford) to the
Department of Chemistry, University of Oslo (April 1997).
The purpose of this visit was to complete work begun in 1995
on the calculation of PT-odd effects in TlF using ab initio
four component methods, and to summarize the results in an
article for publication. Fortuitously, the visit coincided
with the receipt of a favorable referee's report on the first
product of this collaboration between the Oslo and Oxford theory
groups, a letter to PRL summarizing the results of immediate experimental
interest. We were able to incorporate modifications and initiate the
additional calculations suggested by the referee during the
visit, while completing simultaneously the drafting of a more complete
account of the technical details involved in the calculation.
The letter have been accepted for publication in PRL
August/September 1997.
The calculation of the electronic parameters involved in the
interpretation of the TlF experiment involves a number of
subtle cancelations between competing effects,
the accurate calculation of which demands an ab initio four-component
formulation. The electronic expectation values involve only
molecular amplitudes in the region of the Tl nucleus, but
these have proved to be sensitive to details
of the basis functions describing both the core and valence regions.
The derivation of one of the effective operators for the PT-odd interactions
assumes that the electrostatic force on the Tl nucleus vanishes.
By enforcing this condition in our calculations, we have established
that results in good agreement with the Hellmann-Feynman theorem may be
obtained for Dirac-Fock wavefunctions provided that the basis set
includes a large set of s- and p- type basis functions describing the
core, together with polarization functions to describe the small,
but important, distortion of the atomic 4f shell. The total electronic
contribution was shown to be insensitive to spurious residual fields caused
by basis set incompleteness, mainly because the polarization of core
spinors results in cancelling contributions, while the dominant
part of the effect comes from the valence electrons which are insensitive
to this field. Similarly, the electric field at the nucleus caused by
small displacements from the equilibrium bond-length was shown to have
a negligible effect on the value of any of the three electronic parameters
we are calculating, although the core spinor contributions
to them always followed the internal polarizing field.
In order to stabilize the numerical evaluation of the PT-odd effects,
we have constructed atomic basis sets which yield energies
close to the numerical Dirac-Fock limit. Energy optimization, however,
proved to be an insufficiently accurate guide to the quality of the
spinors, so we devised an additional criterion based on matching the
numerical amplitudes to the analytic Frobenius series solutions in the
neighbourhood of the nucleus. This approach may be regarded as a basis set
analogue of numerical practices in finite difference calculations. In
a numerical approach, one determines the two-point bound-state boundary
conditions by varying the eigenvalues until a consistent solution is found
which is both continuous and differentiable. In this implementation
of the finite basis set method, one varies elements of a basis set
chosen to satisfy the differentiability requirements of the exact
solution at the boundary points until a solution is found which
satisfies the boundary conditions at the nucleus. In practice, we
have satisfied this additional criterion by extending energy basis sets
using even-tempered subsequences of functions with exponents large
enough to describe the structure of the spinors in the high-field region.
The set of approximation techniques which has been developed
specifically for the TlF problem is likely to be applicable
to the calculation of other observables which depend on spinor
amplitudes near heavy nuclei. The computational capabilities
of our codes has been extended as a result of this specialized study
to make possible the meaningful comparison of theory with experiment
in cases where the relativistic effects are most important.
We would like to thank the ESF and the REHE steering committee
for the funding that made this visit possible.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Eberhard Engel]
Report on a collaboration of R. N. Schmid, E. Engel, and R. M. Dreizler
(Univ. of Frankfurt) with K. Schwarz and P. Blaha (Technical Univ. of
Vienna) and the corresponding visit of E. Engel at the Technical Univ.
of Vienna, April 8-14, 1996, funded by REHE.
Importance of Relativistic Exchange-Correlation Effects
for the Description of 5d Transition Metals.
Conventional nonrelativistic generalized gradient approximations (GGAs)
fail to accurately describe the properties of many 5d transition metals
[1-3], with Au and Pt being the prime examples. On the other hand,
MacDonald et al. [4] have concluded on the basis of the relativistic
local density approximation (RLDA) that relativistic contributions to
the exchange-correlation (xc) energy functional can produce small but
significant modifications of measurable quantities, as eg. the Fermi
surface area.
As for Au and Pt relativistic effects are particularly prominent, the
question arises to which extent the GGA's failure is due to the neglect
of relativistic xc-corrections. We have thus investigated the importance
of these corrections by using a recently introduced relativistic
extension [5] of the PW91-GGA (RGGA) [6] within the full potential
linearized augmented plane wave (LAPW) approach [7].
A comparative analysis of results for the band structures and the
cohesive properties of Au and Pt obtained with both the nonrelativistic
and relativistic forms of the LDA and the GGA has shown that [8]:
1) The RLDA overestimates the relativistic corrections both to global
quantities, like the cohesive energy, and to local quantities, as
the individual bands, in accordance with an analogous observation
for atoms [9].
2) Nevertheless, even with the RGGA the relativistic corrections are
still visible in the band structure, the changes of the valence
levels being of the order of 1%.
3) Predictions for lattice constants are only marginally affected when
going from the nonrelativistic to the relativistic form of a given
type of xc-functional, in contrast to the well-known lattice
expansion due to the inclusion of gradient corrections.
4) Cohesive energies experience somewhat larger shifts, i.e.\ they are
reduced by about 1% for both Au and Pt. These relativistic shifts,
however, are not only too small in their absolute magnitude in order
to close the gap between nonrelativistic GGA results and experiment
[1-3], but even go into the wrong direction. These results are in
agreement with a recent, weakly relativistic study of diatomic
molecules involving Au [10], which has led to the conclusion that
relativistic xc-corrections have only a very limited impact on the
structural properties of molecules.
In summary, while the RGGA is as easily applied as its nonrelativistic
counterpart, the inclusion of relativistic corrections in the GGA does
not resolve the problems of the GGA with the 5d transition metals. One
could investigate whether or not the inclusion of spin orbit effects [4]
for the valence electrons would alter these conclusions. Such an analysis
is planned for the near future.
References:
[1] M. K"orling and J. H"aglund,
Phys. Rev. B 45, 13293 (1992).
[2] V. Ozolins and M. K"orling,
Phys. Rev. B 48, 18304 (1993).
[3] A. Khein, D. J. Singh, and C. J. Umrigar,
Phys. Rev. B 51, 4105 (1995).
[4] A. H. MacDonald, J. M. Daams, S. H. Vosko, and D. D. Koelling,
Phys. Rev. B 23, 6377 (1981); Phys. Rev. B 25, 713 (1982).
[5] E. Engel, S. Keller, and R. M. Dreizler, in "Electronic Density
Functional Theory: Recent Progress and New Directions", ed. by
J. F. Dobson, G. Vignale and M. P. Das (Plenum, New York, 1997).
[6] J. P. Perdew, in "Electronic Structure of Solids 1991", ed. by
P. Ziesche and H. Eschrig (Akademie Verlag, Berlin, 1991), p.11.
[7] P. Blaha, K. Schwarz, P. Dufek and R. Augustyn, WIEN95, Technical
University of Vienna 1995 (improved and updated Unix version of
the original copyrighted WIEN-code, by P. Blaha, K. Schwarz, P.
Sorantin, and S. B. Trickey, Comp. Phys. Commun. 59, 399 (1990)).
[8] R. N. Schmid, E. Engel, R. M. Dreizler, P. Blaha, and K. Schwarz,
submitted to Adv. Quant. Chem.
[9] E. Engel, S. Keller, A. Facco Bonetti, H. M"uller, and R. M. Dreizler,
Phys. Rev. A 52, 2750 (1995).
[10] M. Mayer, O. D. H"aberlein, and N. R"osch,
Phys. Rev. A 54, 4775 (1996).
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Hilde Fagerli]
Summary of the work performed by Hilde Fagerli at Stockholm University
5th - 29th of May 1997
O. Launila and A. G. Taklif in Stockholm have done Fourier transform spectroscopy on NbS and NbO
both in the infrared and visible region.
The experimental data for NbO contains information about the excitation energies of 10 electronic
states up to 22000$cm^{-1}$. Large scale $ab$ $initio$ calculations on NbO including spin-orbit
interaction have recently been done in our group$^{1}$.
The results were in very good agreement with the observations.
The experimental data on the NbS radical were rather scarce, and interpretation and construction
of a consistent energy level scheme for NbS were very difficult. In order to solve these problems,
extensive calculations including spin-orbit were undertaken.
Because of the more covalent character of NbS, this system was expected to be more difficult to
describe by theory than NbO.
High-level all-electron CI-calculations have been performed on the doublet and quartet manifolds
of NbS up to 18200$cm^{-1}$ in the same way as for NbO. The calculations have been performed in
two steps. First we generated a set of molecular orbitals in a relativistic spin-free basis.
These orbitals were used in subsequent CI-calculations for the ground state and all the excited
states. Spin-orbit effects were included through variational perturbation calculations using the
mean-field approximation$^{2}$. The mean-field spin-orbit integrals were calculated by the
AMFI-code$^{3}$, recently developed by Bernd Schimmelpfennig.
The calculated values and the few known experimental values are in good agreement$^{4}$, though,
as expected, not as excellent as for NbO.
\vspace{10mm}
$^{1}$ O. Launila, B. Schimmelpfennig, H. Fagerli, O. Gropen, A.G. Taklif and U. Wahlgren. Spectroscopy of NbO: Characterization of the Doublet Manifold. $Accepted$ $for$ $publication$ $in$ $J.$ $Mol.$ $Spectr.$
$^{2}$ B. A. Hess, C. Marian, U. Wahlgren and Odd Gropen. A mean-field spin-orbit method applicable to correlated wave functions. $Chem.$ $Phys$. $Lett.$, 251:356, 1996
$^{3}$ B. Schimmelpfennig, AMFI, an atomic mean-field spin-orbit integral program.
$^{4}$ H. Fagerli, B. Schimmelpfennig, O. Launila, O. Gropen, A. G. Taklif and U. Wahlgren. Theoretical calculations and FT spectroscopy on NbS. $Manuscript$.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Inmaculada Martin]
Below is a report on the visit to my Department (Departamento de
Quimica Fisica; Facultad de Ciencias; Universidad de Valladolid, Spain)
during the month of June 1997 of Dorota Bielinska-Waz, from the Institute
of Physics in Torun, Poland, under REHE grant No. 12-96, that had to be
postponed until this year.
The main purpose of the visit was to extend the scope of applicability of the Quantum Defect Orbital method in both, its non-relativistic (QDO) and
relativistic (RQDO) formulations.
The research work was initiated with a review of the different
methodologies that employ the quantum defect as a parameter in a relativistic
context and have recently appeared in the literature, establishing their
common and uncommon features.
Then the main body of the work was carried out. It consisted of the
algebraic development of matrix elements of a general power of the radial
distance, q. Both diagonal and off-diagonal matrix elements between RQDO
wave functions were considered. In spite of the lengthy and complex
expressions that originally were encountered, it was possible to arrive at
relatively simple final expressions. Very useful hypervirial theorems and
recurrence relations involving matrix elements with different values of q
were obtained explicitly in terms of known quantities within the RQDO
theory.
One of the recurrence relations obtained between off-diagonal matrix
elements promises to be of particular usefulness for our future calculations
on forbidden transitions, as it establishes a relationship between a
quadrupole transition integral and a linear combination of dipole transition
integrals, for which we have the computer codes.
A manuscript is in the process of being submitted to Phys. Rev.
Letters A.
______________________________________________________________________________
I hope this will be sufficient. Should you need a longer report, I
will be happy to extend the present one. Also, if you need the report to be
sent to you by regular post, I shall do it.
Many thanks for all. I wish you an excellent summer.
With best regards,
Inmaculada Martin
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Frank Rakowitz]
Report on the two-month fellowship of Frank Rakowitz within the
REHE project.
Authors: Frank Rakowitz, Luis Seijo, and Christel Marian
Place: Department of Applied Physical Chemistry of the Autonomous
University of Madrid, Spain
Time: April and May of 1997
The collaboration project consists of three parts:
1. Development of no-pair spin-free relativistic core ab initio
model potentials and valence basis sets
2. Theoretical study of the atomic spectrum of Ir(+)
3. Study of the reaction Ir(+) + H2 -> IrH(+) + H
Details on the different subjects:
1. No-pair spin-free relativistic core ab initio model potentials (AIMP)
and valence basis sets for the third row transition metals are obtained.
All-electron Hartree-Fock (HF) self-consistent field (SCF) calculations
have been performed to optimize core orbitals and core energies.
These are needed for a projection operator which prevents the valence
orbitals from collapsing onto the core space and for the representation
of the exchange operator.
The Coulomb operator is approximated by a model potential obtained by a
least squares fit while the exchange operator is calculated in a matrix
representation.
The coefficients of the valence basis sets are optimized in a valence
complete active space (CAS) SCF calculation. The exponents of the valence
basis set were fully optimized in previous Cowan-Griffin (CG) HF
calculations.
It is planned to obtain no-pair spin-free relativistic AIMP and valence
basis sets for other transition and main group elements.
2. The atomic spectrum of Ir(+) has been studied including the ground state
and many excited states.
Spin-free calculations were performed at the CG-AIMP level using the
MOLCAS-3 package. Dynamical correlation is considered in the averaged
coupled-pair functional (ACPF) approach.
Spin-orbit coupling is taken into account by the spin-free state shifted
(SFSS) Wood-Boring (WB) method.
The study of the Ir(+) spectrum allows one to draw more general
conclusions regarding the good performance of the SSFS technique,
the high quality of the WB spin-orbit operator and new insight into
the meaning of the empirical lambda correction factor in the
WB spin-orbit operator.
3. The study of the reaction Ir(+) + H2 -> IrH(+) + H is initiated.
Potential energy surfaces on CG-AIMP CASSCF level were optimized
for the ground state and several excited states for H2 approaching Ir(+)
in perpendicular geometry.
It is planned to extend this work to the study of dynamical correlation
and spin-orbit coupling.
This project will probably result in three research papers.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by I. P. Grant]
REPORT on the research carried out by E. P. Ivanova, Institute of
Spectroscopy, Troitsk, Moscow Region, Russia during her visit to
Oxford, 21 April to 21 August 1997.
Project title: "Relativistic model potential method in spectra
calculations of heavy Ne-like ions in plasmas."
The visitor collaborated with Prof Ian Grant at the Mathematical
Institute, Oxford, on a paper entitled "Oscillator strength anomalies
in the neon isoelectronic sequence with applications to X-ray laser
modelling" It was found that the level ordering can change at
ceritain atomic numbers, and that this is often associated with a
vanishing oscillator strength in one lasing channel and enhancement of
the oscillator strength in a competing channel. It will be necessary
to include the effect of plasma microfields to properly model emission
spectra of a dense plasma. A paper has been submitted to Journal of
Physics B.
She also collaborated with Prof Steven Rose of the Central Laser
Facility at the Rutherford Appleton Laboratory on "Atomic and kinetics
calculations for Ni-like tantalum (Z=73) soft X-ray laser". Near
optimum plasma conditions for lasing in Ni-like Ta have been
determined for a steady-state plasma. At electron temperatures 1-2
KeV the processes of electron recombination of the Ni-like ion and
ionizations of the Cu-like ion are nearly balanced so that the
abundance of the Ni-like stage is stable (non-transient). The gains
calculated for plasma electron density within the range 5 x 10^20 < n_e
< 2 x 10^21, a plasma width of 100 micron and electron temperatures 1.0,
1.5 and 2.0 are respectively 0.5 cm^{-1}, 2.2 cm^{-1} and 3.5
cm^{-1}. A paper based on this work is in preparation for publication
in Journal of Physics B.
Dr. Ivanova also visited Professor Geoffrey Pert at the Unversity of
York for discussions and an exchange of ideas which will promote
future work.
The visit was made possible by REHE support of Dr. Ivanova's travel
and subsistence for her stay in Oxford.
E P Ivanova I P Grant
20 August 1997
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
================================================================================
--- 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 Boris Minaev]
The last workshop of REHE will take place in
Torun, Poland, on January 24-27, 1998
The title is
"Spin-orbit coupling in chemical reactions".
The scientific chairman is Professor Boris Minaev (Link{\"o}ping, Sweden)
and the local chairman Professor Jacek Karwowski.
The preliminary program looks like this:
1. B. Minaev, Link\"oping.
Spin-orbit coupling (SOC) effects in spectra and reactivity
of organic molecules.
2. Jacek Karwowski, Torun.
General introduction to relativistic theory of molecules.
3. C. Marian, Bonn.
Spin-orbit coupling (SOC) interatomic distance dipendence obtained from
spectra of heavy diatomics.
4. H.-J. Werner, Stuttgart.
SOC effects in dynamics of simple gas-phase reactions.
5. P. Pyykko, Helsinki.
Relativistic effects in chemistry of heavy elements.
6. Carl Ribbing. Leuven.
SOC in 3d element photochemistry.
7. R. Ferber, Riga.
SOC effects in spectra of heavy molecules.
8. Ulf Wahlgren, Stockholm.
SOC effects in surface chemisorption and in catalysis.
9. U. Steiner, Konstanz.
SOC and magnetic field effect in radical reactions.
10. A. Sadley, Torun.
Relativistic calculations of small inorganic compounds.
The worshop will concentrate not only on theoretical methods and computational
details, but also on qualitative findings of SOC manifestations in spectra and
reactivity of molecules. Conceptual importance of SOC effects in chemistry will
be stressed.
A poster session will be organised.
The workshop is open to researchers world-wide, but the participation
will be limited to 70. Selection is made on the basis of the affinity of
potential participants with the topics of the workshop. A limited number of
participants from the former Soviet Union will get a finantial support.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Martin Kaupp]
CONFERENCE ANNOUNCEMENT
----------------------------------------------------------------------------
CONFERENCE ON
"QUANTUM CHEMICAL CALCULATIONS OF NMR AND EPR PARAMETERS"
Bratislava (castle Smolenice), Slovakia,
on 14 - 18 September, 1998.
----------------------------------------------------------------------------
Organizing Committee
--------------------
V.G. Malkin (Bratislava,Slovakia, Chair)
M. Kaupp (Stuttgart,Germany)
International Scientific Committee
------------------------------------
W. Kutzelnigg (Bochum,Germany)
J. Oddershede (Odense,Denmark)
P. Pyykko (Helsinki,Finland)
W.T. Raynes (Sheffield,UK)
J.A. Tossell (Maryland,USA)
Local Committee
---------------
E. Komorowska, V.G. Malkin (Chair)
O.L. Malkina, J. Noga, D. Tunega,
L. Turi Nagy
Preliminary List of Speakers
-------------------------------
R.J. Bartlett (Gainesville,USA), M. Buehl (Zuerich,Switzerland)
D. M. Chipman (Notre Dame,USA), B. Engels (Bonn,Germany)
L. Eriksson (Lund, Sweden), R.R. Ernst (Zuerich,Switzerland)
J.C. Facelli (Salt Lake City,USA), J. Gauss (Mainz,Germany)
F. Grein (Fredericton,Canada), N.C. Handy (Cambridge,UK)
S. Karna (USAF,USA), J. Oddershede (Odense,Denmark))
P. Pulay (Fayetteville,USA), K. Ruud (Oslo,Norway)
N. M. Sergeyev (Moscow, Russia), E. van Lenthe (Nijmegen,The Netherlands)
P. von R. Schleyer (Erlangen,Germany), R. E. Wasylishen (Halifax,Canada)
J. Weber (Geneva,Switzerland), T. Ziegler (Calgary,Canada)
Scientific Program
--------------------
This four day conference will bring together scientists interested in the
computation and interpretation of NMR and EPR parameters. In addition to the
exchange between the developers and users of state-of-the-art quantum-chemical
methods in the field, talks by leading experimentalists are planned, to
demonstrate possible applications, and to define future challenges. The
meeting should also help to evaluate formal and computational similarities
between NMR and EPR parameter computations. On the theory side, the main
emphasis will be on non-empirical quantum-chemical methods.
Major Topics Include:
---------------------
Studies of nuclear shielding tensors, spin-spin coupling, nuclear quadrupole
coupling, hyperfine coupling, electronic g-tensors
More Information
--------------------
Further information on the conference (including a preliminary registration
form), with continuous updates, is available at the following web pages:
http://www.theochem.uni-stuttgart.de/~kaupp/smolen.html
http://www.savba.sk/sav/inst/uach/smolen.html
For still more information contact: NMR98@savba.sk
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Steve Wilson]
First announcement
Third European Workshop on
QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS
19-22 APRIL, 1998
Carmen de la Victoria, Granada, Spain
Scientific Organizing Committee:
R. McWeeny (Universita di Pisa),
J. Maruani (Universite Pierre et Marie Curie),
Y.G. Smeyers (C.S.I.C.,Madrid),
S. Wilson (Rutherford Appleton Laboratory)
Local Organizers: J. Molina
A. Hernandez-Laguna
This Workshop, like the first held at San Miniato in April 1996 and the second
held in Oxford in April 1997, will bring together chemists and physicists
interested in many-body quantum systems in the molecular sciences. The
emphasis will be on innovative theory, its computational realization and
applications.
The Workshop will include sessions on
* Density matrices and density functionals
* Electron correlation effects: many-body methods and configuration interaction
* Relativistic formulations
* Valence theory: chemical bonds and bond breaking
* Nuclear motion: vibronic effects, flexible molecules
* Response theory: properties and spectra; atoms and molecules in strong
electric and magnetic fields
* Condensed matter: crystals, clusters, surfaces and interfaces
* Reactive collisions and chemical reactions
* Computational Chemistry and Physics
It is planned to publish the proceedings of the Workshop.
The Workshop will be held in the Carmen de la Victoria, which is
in the Albaicin area in front of the famous Alhambra.
If you are interested in receiving further details of the Workshop then
please return the form below to quantum@rl.ac.uk
--------------------------------------------------------------------------
I will probably/possibly/not attend the Third European Workshop on "Quantum
Systems in Chemistry and Physics" to be held in Granada, Spain, during April
1998. Please send me further details when they become available.
Name
Nationality
Affiliation
e-mail
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
================================================================================
--- 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 Norbert Geipel]
N. Geipel, B.A. Hess
Scalar-relativistic effects in solids in the framework of a
Douglas-Kroll-transformed Dirac-Coulomb Hamiltonian,
Chem. Phys. Lett. 273 (1997) 62.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Martin Kaupp]
"How Do Spin-Orbit Induced Heavy-Atom Effects on NMR Chemical
Shifts Work? Validation of a Simple Analogy to Spin-Spin Coupling
by DFT Calculations on some Iodo Compounds", by M. Kaupp, O.L. Malkina,
V.G. Malkin, P. Pyykk"o, Chem. Eur. J., in press (accepted Aug. 1997).
Based on discussions between P. Pyykk"o, V.G. Malkin and M. Kaupp
at the stimulating REHE/ESF conference in Granada/Spain (March 1997), a simple
yet general concept has been validated, which explains rather satisfactorily
how spin-orbit effects may influence NMR chemical shifts. The concept is
based on an analogy to the Fermi-contact mechanism of spin-spin coupling
(suggested as early as 1969 by Nakagawa et al.), and it provides an
understanding of many observations, including normal/inverse halogen
dependence of chemical shifts. The abstract is available at:
http://www.theochem.uni-stuttgart.de/~kaupp/mechso1abs.html
(the manuscript is available from M. Kaupp, kaupp@vsibm1.mpi-stuttgart.mpg.de).
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Jon Laerdahl]
J.K. Laerdahl, T. Saue, K. Faegri Jr. and H.M. Quiney,
'Ab initio study of PT-odd interactions in thallium fluoride'
Phys.Rev.Lett. 79, 1642 (1997)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Jozef E. Sienkiewicz]
J. Phys. B: At. Mol. Opt. Phys. 30 (1997) 1261-7
Differential cross sections
for elastic scattering of electrons by mercury
J. E. Sienkiewicz
Mathematical Institute, University of Oxford, Oxford OX1 3LB, UK
(Permanent address: Katedra Fizyki Teoretycznej i Metod Matematycznych,
Politechnika Gdanska, ul. Narutowicza 11/12, 80-952 Gdansk, Poland)
Abstract. Differential cross sections for electrons elastically
scattered from mercury have been calculated over the incident electron
energy range 9-25 eV. The applied theoretical method is based on the
Dirac-Fock equation, where the exchange is calculated exactly. The
scattering potential is the combination of the frozen-core Dirac-Fock
potential and the polarization model potential with two parameters:
the static polarizability and the cut-off parameter. Obtained
relativistic results show a very good agreement in the shape of
diffraction patterns with recent experimental data. A small, but
systematic discrepancy in the magnitude of present theoretical and
recent experimental data is noticeable for scattering angles larger
then 50 degrees. To account for this problem relativistic
configuration calculations on this subject are in progress.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Steve Wilson]
Visualization of deficiencies in approximate molecular wave functions: The
Orbital Amplitude Difference Function for the matrix Hartree-Fock Description
of the Ground State of the Boron Fluoride Molecule
J. Kobus,
Instytut Fizyki,Uniwersytet Mikolaja Kopernika, ul. Grudziadzka 5, 87-100
Torun, Poland,
D. Moncrieff,
Supercomputer Computations Research Institute, Florida State University,
Tallahassee, FL 32306, U.S.A.
and
S. Wilson,
Rutherford Appleton Laboratory, Chilton, Oxfordshire OX11 0QX, England.
(Accepted for publication in Molecular Physics)
The orbital amplitude difference function is used to assess the quality of
Hartree-Fock orbitals obtained by invoking the algebraic approximation for the
BF ground state. Systematic sequence of even-tempered, spherical-harmonic
Gaussian-type basis functions are used to generate orbitals for which the
corresponding total Hartree-Fock energy approaches the 1 microhartree level of
accuracy. Exact orbitals are obtained from
finite difference calculations using a grid based on spheroidal coordinates.
The finite basis set approximations for the orbital are discretized. The
accuracy of the discretization is assessed. For each occupied orbital a
discretized representation of the orbital amplitude difference function is
generated and analysed.
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 the major part of this work
was carried out.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Wenjian Liu]
Wenjian Liu, Gongyi Hong, Dadi Dai, Lemin Li and Michael Dolg,
The Beijing four-component density functional program package (BDF)
and its application to EuO, EuS, YbO and YbS,
Theoretical Chemistry Accounts 96 : 75-83 (1997)
The code is available for free if required. Any cooperation is
wellcome.
Dr. Wenjian Liu
Max-Planck-Institut f"ur Physik komplexer Systeme
Noethnitzer Strasse 38
D-01187 Dresden
Germany
Email: lwj@idefix.mpipks-dresden.mpg.de
WWW: http://www.mpipks-dresden.mpg.de/~lwj
Tel: +49-351-871-2121
FAX: +49-351-871-1199
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
--- P O S I T I O N S available
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by P. Indelicato]
POSITIONS AVAILABLE in theoretical atomic physics for a TMR network
Our Proposal (PROPOSAL NUMBER: ERB4061PL970658, Coordinator J. Kluge, GSI
Darmstadt) has been one of the 35 selected in Physics (out of several
hundreds). Its title is:
EUROTRAPS - a network for ultra-high precision spectroscopy of highly
charged, stored and cooled ions.
The network has an experimental AND a theoretical component. The 4
theoretical groups are looking for young researchers (Ph.D. students or
Post-Docs) with experience connected to the Atomic relativistic Many-Body
problem (MultiConfiguration Dirac-Fock, Many-Body Perturbation Theory,...)
and/or bound state QED.
Appointments can be of up to 3 years. Applicants must be ready to make some
long term visits to any of the 4 laboratories cited below.
Applicants must be a national of a Member State of the Community or of an
Associated State (namely Iceland, Israel, Liechtenstein, Norway); and must
not be a national of the state in which the laboratory appointing them is
situated and must not have carried out his normal activities in that
state for more than 18 of the 24 months prior to his appointment. Note
that the term "young researcher" refers to a researcher aged 35 or less at
the time of his appointment by a Participant in the frame of this contract.
A certain allowance to this age limit will be permitted for compulsory
military service and childcare.
Several subject are to be studied by the collaboration, in connection with
quantity to be measured by the trap developed in the experimental part:
1) Calculation of heavy ions TOTAL bound state energy (including QED and
corrrelation).
2) Radiative corrections to Lande Factor
3) Lifetime of very long lived metastable states
Salary will depend upon experience and laboratory.
If interested contact any of the 4 Participant below:
In PARIS, France
Paul Indelicato, paul@spectro.jussieu.fr
Tel +33-1-44274396 or 6300, Fax +33-1-44273845
Laboratoire Kastler-Brossel, Ecole Normale Superieure et Universite Pierre
et Marie Curie, Case 74, 4 Place Jussieu, 75252 Paris Cedex 05
In Lisbon, Portugal
Fernando Parente, parente@alf1.cii.fc.ul.pt or parente@cfa1.cii.fc.ul.pt
Tel +351-1-790 4991, Fax +351-1-795 4288
Departamento de Fisica da Faculdade de Ciencias da Universidade de Lisboa,
Campo Grande, Edificio C3, 4.Piso, P-1700 Lisboa, Portugal
In Stockholm, Sweeden
Eva Lindroth, lindroth@atom.msi.se
Tel +46-8-16 1046, Fax +46-8-15 8674
Department of Physics, Atomic Physics, Stockholms Universitet,
FrescativŠgen 24, S-10405, Stockholm, Sweden
In Goteborg, Sweeden
Ann-Marie Martenson-Pendrill, Ann-Marie.Pendrill@fy.chalmers.se
Tel 46-31-772 3282, Fax +46-31-772 3496
Department of Physics, Chalmers University of Technology and Gšteborg University
S-412 96, Gšteborg, Sweden
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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--- P O S I T I O N S sought
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[no material for this section in the current newsletter]
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--- ADDRESS LIST
The REHE address list comprises 196 scientists as of August 23, 1997; the
next address list will be provided with newsletter no. 28
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End of REHE Newsletter No. 26