Fifth European Workshop on Quantum Systems in Chemistry and Physics, April 13-18, 2000 Uppsala

Thursday April 13, 2000

15.30-18.30 Registration

18.00-21.00 Buffet Dinner

19.00-20.45 Opening Session

Chair: E. Brändas

19.00-19.15 Opening Comments

19.15-19.30 G. Rivière European Commission

Chemistry in COSTand other programmes in Europe

19.30-19.45 O. Goscinski

The Löwdin Lectureship

19.45-20.45 J. P. Dahl

Density Matrices and Phase-Space Functions

Friday, April 14, 2000

09.00-12.00 Density Matrices and Density Functionals (DMF)

Chair: J. Maruani

09.00-09.25 J. Ladik

Correlation Corrected HF and DFT Computations on Periodic Polymers

09.25-09.50 C. Valdemoro

Advances in the Contracted Schrödinger Equation Iterative Solution

09.50-10.15 N. Capron

DFT Study of Defects in Germania and Silica

10.15-10.45 Coffee Break

10.45-11.10 J.Vaara

Density-functional calculations of the NMR shielding and EPR g-tensors using spin-orbit pseudopotentials

11.10-11.35 A. Nagy

Theory for a Single Excited State

11.35-12.00 Y. Delchev

On a Consistent Derivation of Atomic Energy Shell Corrections

12.00-12.05 Short Break

12.05-13.30 Poster Previews A

Chair: R. Lefebvre

13.30-14.30 Lunch

14.30-17.30 Electron Correlation Treatments (ECT)

Chair: S. Wilson

14.30-14.55 R. Bartlett

Ab Initio DFT or New Development in Coupled-Cluster Theory

14.55-15.20 U. Kaldor

Intermediate Hamiltonian Coupled Cluster Method

15.20-15.45 S. Rettrup

Some Graphical Techniques in Many-Electron Theory

15.45-16.15 Coffee Break

16.15-16.40 I. Hubac

Multireference Brillouin-Wigner Methods for Many-Body Systems

16.40-17.05 V. Ortiz

Adiabatic Electron Binding Energies from Electron Propagator Calculations

17.05-17.30 B. Zapol

Gauge Transformations of Electron Group Functions and Generalisation of Pseudopotentials

17.30-17.45 Break

17.45-18.10 J. Avery

Many-Electron Sturmian Basis Sets

18.10-18.35 V. Aquilanti

The Hyperquantization Algorithm Calculations of State-to State Cross Sections for Three Atom Reactions

18.35-19.00 I. Kaplan

The Nature of Binding in Clusters with Closed-Valence- Subshell Atoms

19.00-20.00 Dinner

20.00-23.00 Poster Session A

Saturday, April 15, 2000

09.00-12.00 Valence Theory (VT)

Chair: Y. Smeyers

09.00-09.25 B. Silvi

The topological theory of Chemical bonding: A Mathematical Model of the Lewis Theory

09.25-09.50 D. Cooper

Recent Application of Spin-Coupled Valence Bond Theory

09.50-10.15 H. Chojnacki

Multideterminental Description of Model Molecules System

10.15-10.45 Coffee Break

10.45-13.30 Relativistic Formulations and Effect (RFE)

Chair: U. Kaldor

10.45-11.10 Y. Ishikawa

Relativistic Multireference Perturbation Theory Calculations of Magnetic Dipole and Electric Quadrupole Transition Rates for Heavy-Atom Systems

11.10-11.35 A. Glushkov

Atomic and Molecular Systems in the Intense and Superintense Electric , Magnetic and Laser Field: New Quantum Approaches

11.35-12.00 B. Minaev

Spin Uncoupling in Chemical Reactions

12.00-12.15 Break

12.15-12.40 S. Wilson

The Dirac Equation in the Algebraic Approximation. A Comparison of Molecular Finite Difference and Finite Basis Set Calculations Using Distributed Gaussian Basis Sets

12.40-13.05 W. Liu

Relativistic MCSCF by Means of Quasi-Degenerate Direct Perturbation Theory: Theory and Application

13.05-13.30 R. Szmytkowski

The Dirac-Coulomb Sturmian Basis Sets

13.30-14.30 Lunch

14.30-17.00 Nuclear Motion (NM)

Chair: O. Goscinski

14.30-14.55 B.Sutcliffe

Some Mathematical Problems in the Description of Dissociating Molecules

14.55-15.20 M. Villa

Dynamical Study of TriMethylAmine by Means of The Non- rigid Group Theory

15.20-15.45 J. Maruani

Supershell quantization of staggering patterns in the rotational bands of the iodine molecule

15.45-16.15 Coffee Break

16.15-16.40 D. Moule

A Computer Simulation Of The Ring Puckering And Oxygen Wagging Dynamics In The Ground Electronic State Of Cyclobutanone

16.40-17.05 M. Senent Diaz

Ab Initio Determination of the Far Infrared Spectra of Some Isotopic Varieties of Ethanol. Ab Initio Harmonic Analysis of the Large Amplitude Motions in Ethanol Dimers

17.05-17.30 Y. Smeyers

Influence of the Vibrational Zero Point Correction on the Amine Inversion Barrier and the FIR Spectrum of Methylamine

17.30-17.45 Break

17.45-19.00 Computational Chemistry (CC)

Chair: I. Hubac

17.45-18.10 E. Kryachko

Tautomers of Uracil and their Intercation with Water

18.10-18.35 V. Glushkov

Asymtotic Method of Projecting states and its application to the excited state problem.

18.35-19.00 E. S. Apostolova

Parameter D of the Morse Potential as a New Index of Reactivity for Estimation of Energy of the Localized Bond in a Molecule from an Vibration Spectrum

19.00-20.00 Dinner

Sunday, April 16, 2000

10.00-16.00 Sightseeing, free activities

19.00-22.00 Banquet

After Dinner Speaker: P. Pyykkö

Stanislaw Jerzy Lec and quantum chemistry

Monday, April 17

09.00-12.00 Response Theory I (RT)

Chair: B. Sutcliffe

09.00-09.25 H. Ågren

Femtosecond Dynamics of Core Excitation Processes

09.25-09.50 I. Martin

Similarities in the Rydberg Spectra of Isovalent Radicals of Chemical Interest

09.50-10.15 M. Ivanov

Finite-difference Calculations for Atoms and Diatomic Molecules in Strong Magnetic and Static Electric Fields

10.15-10.45 Coffee Break

10.45-11.10 Y. Komninos

Molecular Shape, Shape of the Geometrically Active Atomic States and Hybridization

11.10-11.35 T. Pedersen

Non-orthogonal Orbital Optimized Coupled Cluster (NOCC) Linear Response Theory

11.35-12.00 S. Malinovskaya

Laser-Nuclear-Molecular Quantum Chemistry and Spectroscopy - New Trend in Quantum Chemistry and Spectroscopy

12.00-12.15 Short Break

12.15-13.30 Response Theory II (RT)

Chair: I. Martin

12.15-12.40 R. Lefebvre

Field Assisted Tunneling in Nanostructures

12.40-13.05 P. Mukherjee

Correlation Effects in Doubly Excited Levels of Atoms

13.05-13.30 A. Kamenski

Hydrogen Line Intensity Variation in a Field of a Point Charge

13.30-14.30 Lunch

14.30-16.00 Poster Previews B

Chair: E. Brändas

16.00-16.30 Coffee Break

16.30-19.00 Condensed Matter (CM)

Chair: H. Ågren

16.30-16.55 V. Srivastava

Hidden New Information in Löwdin and other Orthogonalization Methods

16.55-17.20 V. Mujica

Coulomb Effects on Molecular Conductance

17.20-17.45 C. Martinsky

Structure and Bonding in Fe3(CO)12 Cluster : an ELF Analysis

17.45-18.10 E. Bittner

Exciton Localization and Recombination Dynamics in Conjugated Polymer Systems

18.10-18.35 C. Minot

Modelling of the Ziegler-Natta Reaction on Bimetallic Clusters


19.00-20.00 Dinner

20.00-23.00 Poster Session B

Tuesday, April 18

09.00-10.45 Chemical Reactions (CR)

Chair: C. Minot

09.00-09.25 A. Varandas

Generalized Born-Oppenheimer Approximation and the Geometric Phase Effect: Nuclear Dynamics in the Vicinity of a Crossing Seam

09.25-09.50 U. Saalmann

Reaction Dynamics of Metallic Clusters Colliding with Atoms

09.50-10.15 To be announced

10.15-10.40 To be announced

10.40-11.15 Coffee Break

11.15-12.00 J. P. Dahl

On the Cultivation of Concepts in Quantum Chemistry

12.00-12.15 Short Break

12.15-13.30 Local Organiser


13.30-14.30 Lunch