***************************************************************
**** ****
**** ESF Programme ****
**** ****
**** RELATIVISTIC EFFECTS IN HEAVY ELEMENT CHEMISTRY ****
**** AND PHYSICS ****
**** ****
***************************************************************
Newsletter No. 20 (September 20, 1996)
______________________________________________________________
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)
H. U. Karow (ESF)
J. Karwowski (Torun)
P. Pyykko (Helsinki, Chairman)
K. Schwarz (Vienna)
A. Sgamellotti (Perugia).
================================================================================
--- 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.
Please send material >by e/mail< that enables us to fill the
following topics in forthcoming newsletters
Please note that my FAX number is not correct as given in previous
newsletters. Please change your records accordingly. The correct FAX
number is 49-228-732551 (instead of 2251, which is incorrect).
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 Pekka Pyykko]
-------------------------------------------------------------
NEW VERSION OF THE 'RTAM' BIBLIOGRAPHY IN WWW
The reference files of the two books:
P. Pyykko", Relativistic Theory of Atoms and Molecules.
A Bibliography 1916-1985, Lecture Notes in Chemistry 41,
Springer-Verlag, Berlin, 1986, and
P. Pyykko", Relativistic Theory of Atoms and Molecules. II.
A Bibliography 1986-1992, Lecture Notes in Chemistry 60,
Springer-Verlag, Berlin, 1993,
as well as further references from 1993- onwards, altogether
8286 items, can be freely consulted at the WWW address:
www.csc.fi/lul/rtam/
The current service has an .and. function, try for instance
Dyall.and.Faegri
or Pyykko.and.1971
A 7-bit version with no French/German/Scandinavian letters is given.
-------------------------------------------------------------
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[Communicated by I.P. Grant]
Report on the ESF scholarship of Dr. J. E. Sienkiewicz from Technical
University of Gdansk, Poland.
Within the REHE fellowship program, Dr. J. E. Sienkiewicz spent three
months (16th June 9 - 14th October 1996) with me in the Mathematical
Institute at University of Oxford. We collaborated on the relativistic
effects in the low-energy elastic electron scattering from mercury
atoms.
During his stay in Oxford, he used two relativistic methods to calculate
differential cross sections for the elastic scattering of electrons from
mercury. Both methods are based on the Dirac-Hartree-Fock equations with
the exact calculations of exchange. In the first method the mercury atom
is describe by the single Slater determinant and the scattering potential
is a combination of a frozen-core Dirac-Hartree-Fock potential and
a polarization model potential with two parameters: the static polarizability
and the cut-off.
The second, more sophisticated approach accounts for target polarization
through the configuration interaction. Here, the ground state of mercury
is developed in the base of several Slater determinants. A scattering
state is represented by the sum which ranges over all open channels and
the continuum spinor is coupled to them. The atomic state functions are
calculated by the relativistic multi-configuration computer code GRASP.
The atomic orbitals are generated by means of the multi-configuration
self-consistent field method including only Coulomb potentials. These
atomic orbitals are used to construct (N+1)-electron configuration state
functions. The relativistic scattering equation is solved to generate the
continuum orbitals. We shall continue to collaborate on this subject.
During his visit Dr. J. E. Sienkiewicz has submitted one paper on this
subject to Journal of Physics B.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Jaap Snijders]
Report
on the joint research supported by the REHE Programme of the
European Science Foundation and carried out in the period
July - August 1996 by:
1. Dr. Maria Barysz, Department of Chemistry
University of Silesia, Katowice, Poland
2. Prof. Andrzej J. Sadlej, Department of Theoretical
Chemistry, Chemical Centre, University of Lund,
Lund, Sweden
3. Prof. Jaap G. Snijders, Department of Theoretical
Chemistry, Vrije Universiteit, Amsterdam, The Netherlands
The research in the area of relativistic methods of quantum chemistry
as described in this report has been carried out partly in Lund
(July 1996, MB and AJS) and partly in Amsterdam (August 1996, MB, AJS,
and JGS). The following three topics have been investigated.
Project 1: Accidental degeneracies in the spectrum of regular
relativistic hamitonians (JGS, MB, and AJS)
The spectrum of the ZORA/CPD hamiltonian for hydrogen exhibits the same
accidental
degeneracies as those present in the spectrum of the Dirac hamiltonian.
In the later case their origin can be elucidated by the existence of
the relativistic equivalent of the Laplace-Runge-Lenz operator which
commutes with the Dirac hamiltonian and anticommutes with the Dirac
K operator. The puzzling question which arsies in the case of the ZORA/CPD
and similar regular hamiltonians is the presence of the same degeneracies
in spite of non-Coulombic form of the CPD potential (see e.g. J. G. Snijders
and A. J. Sadlej, Chem. Phys. Lett. 252 (1996) 51). Another way of inter-
preting the source of these degeneracies can be formulated in terms of
the supersymmetric form of the given hamiltonian. A search has been
made for the operator of the Laplace-Runge-Lentz (Lippmann-Johnson) form
which would commute with the CPD hamiltonian through all orders in 1/c
with simultaneous invesitgation of supersymmetries involved in the ZORA/CPD
approximation. So far this has resulted in finding such an operator which
commutes with the ZORA/CPD hamiltonian through the second order in 1/c.
As a by-product of these investigations we have derived the operator which
determines supersymmetries present in the Pauli approximation. This is
the first algebraic proof of the supersymmetric character of the Pauli
hamiltonian.
The results of this research will be published when completed by the
derivation of the supersymmetric form of the ZORA/CPD hamiltonian valid
through all orders in 1/c.
Project 2: Extension of the CPD/DPT approach to many-electron system
(JGS & AJS, collaboration with J. van Lenthe and S. Faas
of the University of Utrecht, The Netherlands)
The applicability of the scaled ZORA scheme in an ab initio many-body context
was studied. The most straightforward extension can be formulated in the
framework of the CPD-4 formulation studied earlier (A.J.Sadlej, J.G.Snijders,
E. van Lenthe and E.J.Baerends, J.Chem.Phys. 102 (1995) 1758 ). The CI problem
can then be setup on the basis of the 4-component ZORA solutions, which leads
to simple CI matrix element due to the fixed relationship between the large
and small components of the ZORA solutions. The method is also easily cast
into a spin free form, which has advantage that existing CI machinery can
be used in almost unchanged form, while the spin dependent terms can than
be taken into account after the CI calculation, by coupling a few selected
L-S CI solutions. An implementation is in progress in collaboration with
the Utrecht group.
Project 3: Free-particle FW transformation and the direct perturbation
expansion of the Dirac hamiltonian in Coulomb fields
(MB, AJS, and JGS)
A series of non-singular two component relativistic Hamiltonians has been
derived from the Dirac Hamiltonian by first performing the free-particle
Foldy-Wouthuysen transformation and than a block-diagonalizing transfor-
mation. The later is defined in terms of operators which can be determined
iteratively through arbitrary order in 1/c, leading to transformed
hamiltonians with the two-component block accurate through (1/c)**{2k},
k=1,2,3,.... These Hamiltonians give relativistic energies which differ
from Dirac's energies only in terms higher than (1/c)**{2k}.
Their relation to other non-singular methods of relativistic quantum
chemistry (the Douglas-Kroll method, CPD/ZORA and FORA schemes) has been
discussed.
By removing the spin-dependent operators the derived Hamiltonians
can be written in spin-free one-component form. The computational effort
involved is essentially the same as in the case of the Douglas-Kroll scheme
and amounts to relatively easy modification of the core Hamiltonian.
The results of these investigations are presented on the 10th Seminar of
Computational Quantum Chemistry in Strasbourg and will be published as a
full paper:
M. Barysz, A. J. Sadlej, J. G. Snijders, Non-singular two/one-component
Hamiltonians accurate through arbitrary high order in (1/c)**2,
J. Chem. Phys. to be submitted
Dr. Maria Barysz Prof. Andrzej J. Sadlej Prof. Jaap Snijders
Department of Chemistry Theoretical Chemistry Department of
Theoretical
Chemistry
University of Silesia Chemical Centre Vrije Universiteit
Szkolna 9 University of Lund De Boelelaan 1083
PL-40 006 Katowice Box 124 NL-1081 HV Amsterdam
Poland S-221 00 Lund, Sweden The Netherlands
E-address: E-address: E-address:
mb at ss10.ich.us.edu.pl teoajs at garm.teokem.lu.se snijders at chem.vu.nl
-------------------------------------------------------------------------
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Harry Quiney]
REHE REPORT (Communicated to Prof. Dr. B. Hess by Dr H.M.Quiney):
Visit of Jon Laerdahl to Oxford (August 1996).
Jon Laerdahl's visit is part of an on-going collaboration between the
Oxford and Oslo groups which are developing four-component methods for
molecular electronic structure calculations. Both groups now have operational
codes which are able to calculate four-component spinors using the
`restricted kinetic balance' condition applied to basis sets of Gaussian-type
functions. The ability to enforce strict kinetic balance is a recent addition
to the Oslo code, and is part of the design specification of the Oxford code.
The structure of the two codes is quite different. The Oslo code employs
a scalar Cartesian spin-orbital basis of the type employed in non-relativistic
quantum chemistry packages, from which are constructed four-spinors by the use
of a quaternion transformation. The Oxford code employs a basis of jj-coupled
two-spinors, and features purpose-built modules to evaluate integrals
over these basis functions without recourse to scalar intermediates.
It is, of course, necessary that these programs, which share no common source
code, generate identical results when applied to identical problems.
In a series of tests during Jon Laerdahl's visit, the equivalence of the
codes was established in a number of atomic and molecular systems, verifying
new transformation routines in the Oslo code and new integral generation
procedures in the Oxford code.
Having established the equivalence, and presumably the correctness, of both
codes, they were applied to the calculation of effects which are signatures
the violation of parity- and time-reversal symmetry in TlF. These calculations
involve the evaluation of the four-component electronic amplitudes of the
molecular spinors, which is particularly sensitive to the quality of the
basis set used in the calculation. In particular, the electronic
contribution of the parity non-conserving (PNC) operator in TlF is determined
largely by the ratios of large- and small-component amplitudes within the
Tl nucleus, necessitating the use of large basis sets, including functions
with large exponent values to reproduce the correct spinor behaviour in the
nuclear region.
After extensive development of basis sets, and investigation of basis set
superposition errors in our calculations, we are now confident that we have
extracted the electronic contribution to the PNC effect in TlF. These
calculations have established that the calculations of Hinds and Sandars (1980),
which are based on fitting procedures spliced to non-relativistic calculations,
substantially underestimate the electronic PNC effect. Consequently, our
calculations indicate that the current upper-bound on the dipole moment of
the proton deduced from the TlF experiments must be significantly reduced,
placing new limits on the possibility of its experimental observation. In
addition, we have established that the electronic contribution to the PNC
effect does not vanish for any internuclear separation sampled during classical
molecular vibration, validating the use of this molecule in "tabletop tests"
of the electroweak interaction.
An article describing this work ("P- and T- violation in TlF; J.K. Laerdahl,
H.M.Quiney, T.Saue and K.Faegri jr) is in draft form.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
================================================================================
--- 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 Bernd Hess]
EUROPEAN RESEARCH CONFERENCES
RESEARCH CONFERENCE ON
RELATIVISTIC EFFECTS ON STRUCTURE, DYNAMICS AND SPECTROSCOPY
>>> March 8, 1997 - March 13, 1997 in the <<<
>>> Hotel Alixares del Generalife in Granada (Spain) <<<
Chairman: Bernd Artur Hess (Bonn, Germany)
Vice-chairman: Jens Oddershede (Odense, Denmark)
This is the third Euroconference in a series on Relativistic Effects in
Heavy-Element Chemistry and Physics (REHE). It is considered part of a
programme of the European Science Foundation, which was initiated in November
1992 and which is expected to run for 5 years, i.e., from 1993 through 1997.
The goal of this programme is the promotion of ideas and techniques of the
relativistic quantum theory of atoms, molecules and solids, as well as the
exchange of theorists and experimentalists in the field in order to identify
important problems and disseminate newly developped methods for their solution.
Whereas the first two Euroconferences in this series dealed with technical
aspects - the first one with relativistic pseudopotential calculations,
and the second one with methods making use of four-component wave functions -
the forthcoming conference will be focussed on applications of the theory
and experimental investigation of systems characterized by large relativistic
effects. Some emphasis on the theoretical side will be put on the effect of
spin-orbit coupling. In particular, we have applications in mind where
spin-orbit interaction is decisive for the structure of a compound or solid,
the dynamics of a reaction or the spectroscopy of heavy-element compounds.
The Euroconference is thus supposed to review the state of the art of the
theory of spin-orbit coupling in molecules and solids, address recent progress
and clarify the requirements for theoretical development in this field for the
immediate future.
There will be invited lectures and facilities for poster presentations.
Contributions from younger scientists are warmly encouraged.
The following invited speakers have agreed to lecture at the conference:
L. Andrews, Charlottesville, Virginia, USA
E. J. Baerends, Amsterdam, Netherlands
Z. Barandiaran, Madrid, Spain
H. Ebert, Munich, Germany
B. Gyorffy, Bristol, United Kingdom
A. Haaland, Oslo, Norway
J. Karwowski, Torun, Poland
V. Malkin, Bratislava, Slovakia
C. Marian, Bonn, Germany
B. Minaev, Linkoping, Sweden
H. Nakatsuji, Kyoto, Japan
J. Oddershede, Odense, Denmark
P. Pyykko, Helsinki, Finland
A. Sadlej, Lund, Sweden
C. Teichteil, Toulouse, France
D. Yarkony, Baltimore, USA
Details on how to register will be published with the next newsletter.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Pekka Pyykko]
******************************************************************
**** ****
**** Winter School in Theoretical Chemistry ****
**** ****
**** DETERMINATION OF NUCLEAR QUADRUPOLE MOMENTS ****
**** ****
******************************************************************
TIME: 9-11 December, 1996. (Start at 1030 on Monday)
VENUE: Department of Chemistry, University of Helsinki,
A.I. Virtasen aukio 1, Helsinki, Finland.
LANGUAGE: English.
LECTURERS (preliminary list):
J. Bieron (Cracow): Large-scale MCDF calculations
U. Kaldor (Tel Aviv): Coupled-cluster approach to q
L.N. Labzowsky (St. Petersburg): QED aspects, 1/Z methods,
dynamical models and nuclear size effects
J. Olsen (Lund): Response methods for EFG calculations
P. Pyykko"(Helsinki): Semiempirical corrections
A.J. Sadlej (Lund): Molecular q calculations
K. Schwarz (Wien): Solid-state q calculations
L. Visscher (Odense): Fully relativistic molecular approaches
CONTRIBUTED Any member of the School is welcome to put up
PAPERS: a poster on the premises.
PROCEEDINGS: None.
LEVEL: Post-graduate and research, for scientists already involved in
computational quantum chemistry.
The course will give 1 credit.
ADMISSION: The participants are requested to register
by 15 November, 1996 to the address below. The sooner you can
do it, the better, due to room reservation problems.
LOCAL
SECRETARY: Mrs. Susanne Lundberg, Dept. of Chemistry,
P.O.Box 55 (A.I. Virtasen aukio 1),
00014 University of Helsinki, Finland.
Telephone: 358-9-191 40170.
FAX: 358-9-191 40169.
E-mail: Susanne.Lundberg@helsinki.fi
_____________________________________________________________________
Enclosure: The earlier Winter schools 1985-95
F: Pekka.Pyykko@helsinki.fi
T: 1996 Lecturers
D: 18 April, 1996
S: Previous Schools
Dear Speakers,
1. Character of school: Some of you may be wondering what were the previous
schools like or who are the local participants?
Their level will range from
graduate students to postdoctoral level and professors. Some of the
first-mentioned may take the thing for credit, the rest just want
to learn something new. Most people will have a physical chemistry/
chemical physics/molecular physics background, but we also always
have tried to have people from the application area of each particular
year. To give you an idea, the earlier Schools, and lecturers, were:
1985 Applied Quantum Chemistry (Gropen, Roos, Wilson)
1986 Liquid Crystals (Emsley, Luckhurst, Sjo"blom)
1987 Quantum Chemistry (Bursten, Pajunen, A.J. & J. Sadlej)
1988 Molecular Dynamics and Quantum Pharmacology (Gilbert, A. Laaksonen,
Lohr, Pietila", Teleman, Weinstein)
1989 New Chemical Species and Their Detection (Boggs, Bowmaker, Clark,
Frenking, Grotemeyer, Handy, Jalonen, Pyykko")
1990 DNA, Heavy Metals and their Interactions (Balch, Laitalainen, Osman,
Pyykko", Schwerdtfeger, Wahlgren)
1991 Quantum Chemistry of Complex Systems (Adamowicz, Helgaker, Joergensen,
Karelson, Karlstro"m)
1992 Condensed Matter: From Metals to Membranes (Ala-Nissila", Eriksson,
Kokko, A. Laaksonen, Mu"ller-Plathe, Puska)
1993 Colloid Chemistry in Materials Science (L. Laaksonen, Lemmetyinen,
Rosenholm, Sjo"blom, F. Sundholm)
1994 Relativity and Pseudopotentials (Daudey, Heully, Marian, Pyykko",
Teichteil, Wahlgren)
1995 Calculation of NMR Parameters (Dederichs, Fleischer, Gauss,
Jokisaari, Kaupp, Kutzelnigg, Nakatsuji, Oddershede, Pyykko", Ruud)
The 1994 program was organized by the Toulouse group. The school was
supported by REHE (the research programme 'Relativistic Effects in Heavy-
Element Chemistry and Physics' of the European Science Foundation).
Of the 25 foreign participants, most came from Central or Eastern Europe.
The 1995 workshop was supported both by REHE and NorFA.
For graduate students, a test will be arranged afterwards, if necessary.
If this should be needed, we might like to have a couple of questions
(and answers, unless those are obvious) and literature definition,
if any. Please bring them with you. Otherwise we are not even
bothering you with an abstract.)
In practice, almost all of the few theoretical chemists in Finland
seem to like to come. The topic was totally changed every year.
The atmosphere has been intensive and informal. The 1985-94 events took
place in the old building at Et. Hesperiankatu 4. It was small and shabby
but had its dilapidated charm. No deterioration of the spirit was,
however detected in 1995, in the shiny new building at A.I. Virtasen aukio 1.
Cordially welcome,
Pekka Pyykko"
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Steve Wilson]
Preliminary announcement
Second European Workshop on
QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS
6-9 APRIL, 1997
Jesus College, Oxford, U.K.
Organising Committee: R. McWeeny (Pisa), M. Georgiev (Sofia), J. Maruani
(Paris),
Y.G. Smeyers (Madrid), S. Wilson (Oxon)
Local Organisers: P.J. Grout, S. Wilson
This Workshop, like the first held at San Miniato, will bring together chemists
and physicists interested in many-body quantum systems in the molecular
sciences, with an emphasis on innovative theory and its applications rather
than computational implementation.
The Workshop will include sessions on
* Density matrices and density functionals
* Electron correlation effects
* Relativistic formulations
* Valence theory: the description of chemical bonds
* Nuclear motion: vibronic effects, flexible molecules
* Response theory: molecular properties and spectra
* Condensed matter: crystals, clusters, surfaces and interfaces
* Chemical reactions
It is planned to hold the meeting at Jesus College, Oxford. Participants will
be expected to arrive on Sunday, 6 April for registration and an introductory
session. The meeting will end with lunch on Wednesday, 9th April.
The total cost per person is expected to be approximately GBP 270 per person.
This covers registration, accommodation and full board for three days (starting
with dinner on the Sunday evening and ending with lunch on the day of
departure, 9 April).
To received further details please send e-mail to quantum@rl.ac.uk giving the
following details:-
-----------------
Name:
Postal address:
Telephone number:
Fax number:
and indicate your level of interest:-
I will [definitely/probably/possibly/not] attend the Workshop.
-----------------
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Annette Schier]
#############################################################################
International Conference:
Progress in the Science and Technology of Gold
Hanau/Germany, June 16 - 20, 1996
The theoretical chemistry and physics of gold were one of the main topics
of the interdisciplinary meeting, which was held in Hanau, a city with a
long and successful tradition of gold technology. About 170 participants
from 21 nations were attending a four-day scientific program comprising
invited lectures, short oral presentations, two public evening lectures,
a poster session, and excursions to facilities of the local gold industry
(Degussa AG, Heraeus GmbH). The topics of the presentations covered a
wide range of subjects: Prospection, recovery and processing of gold from
natural resources, including recycling and environmental aspects; physical
and analytical techniques as applied to material science and surface
technology of gold; coordination and organometallic chemistry of gold;
biochemistry of gold and gold in medicine and dentistry; the history of
gold in jewelry, decoration and coinage.
Relativistic effects were the main focal point of the Theoretical
Chemistry and Physics Section, which had a prominent position on the
program on the first day. Invited lectures were delivered by P.
Pyykkoe/Helsinki, P. Schwerdtfeger/Auckland, and N. Roesch/Munich in
sessions chaired by B. Hess/Bonn. These presentations triggered many
discussions, which were continued also at the poster sessions, where
younger colleagues contributed their latest interesting results, and
during the well assorted social program.
The meeting was sponsored by the REHE Program of the European Science
Foundation, by the German Science Foundation, by the City of Hanau and
the local Chamber of Commerce, the World Gold Council and for the major
part by Degussa AG and Heraeus GmbH. The participants agreed that the
conference was a great success, mainly because the program not only had a
high scientific standard, but also provided first hand information across
the boarders between many disciplines. Theoreticians and
experimentalists, scientists in the academic community and in industry
enjoyed the opportunity to exchange ideas and experiences and to
communicate with the public in public evening lectures and in a press
conference.
A.S.
########################################################################
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
================================================================================
--- 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 Vlado Kelloe]
V. Kello, M. Urban, A. J. Sadlej;
Electric dipole polarizabilities of negative ions of the coinage metal atoms.
Chem. Phys. Letters 253, 383-389 (1996).
V. Kello, A. J. Sadlej, B. A. Hess;
Relativistic effects on electric properties of many-electron systems in
spin-averaged Douglas-Kroll and Pauli approximations.
J. Chem. Phys. 105, 1995-1996 (1996).
V. Kello, A. J. Sadlej;
Standardized basis sets for high-level-correlated relativistic calculations
of atomic and molecular electric properties in the spin-averaged Douglas-Kroll
(no-pair) approximation. I. Groups Ib and IIb.
Theoret. Chim Acta, 94, 93-104 (1996).
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Lucas Visscher]
"Relativistic and correlation effects on molecular properties. II : The
hydrogen halides HF, HCl, HBr, HI and HAt", L. Visscher, J. Styszynski and
W. C. Nieuwpoort, J. Chem.Phys. 105, 1987 (1996).
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
--- P O S I T I O N S available
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[no material for this section in the current newsletter]
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
================================================================================
--- P O S I T I O N S sought
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[no material for this section in the current newsletter]
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
================================================================================
--- ADDRESS LIST
The REHE address list comprises 187 scientists as of September 20, 1996; the
next address list will be provided with newsletter no. 22
This newsletter is mailed to all collegues presently in the REHE mailing
list.
In order to join the REHE mailing list, please complete the form below
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
-----------------------------------------------------------------
ADDRESS
-----------------------------------------------------------------
-----------------------------------------------------------------
TEL
-----------------------------------------------------------------
FAX
-----------------------------------------------------------------
E-MAIL
-----------------------------------------------------------------
MAIN RESEARCH INTERESTS
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
End of REHE Newsletter No. 20