Advances in Quantum Chemistry

Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area.

This Volume and Volume 39 will be thematic volumes based on the proceedings of the Fifth European Workshop on Quantum Systems in Chemistry and Physics which was held April 13-18, 2000, in Uppsala, Sweden. We published the proceedings from a previous meeting in 1998. See Volumes 31 and 32.

Symbols in Science (Roy McWeeny).


Some Mathematical Problems in the Description of Dissociating Molecules (Brian Sutcliffe).


Recent Applications of Spin-Coupled Valence Bond Theory to Charge Transfer Collisions (D.L. Cooper et al.).



AB Initio Program for Treatment of Related Systems. Transferable Quantities of Localized Molecular Orbitals (C. Kozmutza et al.).

Thiouracils: Structures, Tautomerism, Interaction with Water, and Functioning in RNA and Modified DNA Base Pairs (E.S. Kryachko, Minh Tho Nguyen).


Towards a Rigged Born-Oppenheimer Electronic Theory of Chemical Processes (O. Tapia).


Was H-2 Observed in Solid H2? A Theoretical Answer
(H.U. Suter et al.).


D Parameter of the Morse Potential as a New Bond Index for Estimating Bond Breaking Energy in A Molecule (E.S. Apostolova).


Effects of Halogen Substituents on the Conformations of Vinyl Alcohol and Vinyl Thiol: A Theoretical Study (Y. Girard, P. Chaquin).


Localization of Energy Exchanges in Field-Assisted Double-Barrier Resonant Tunneling (C. Perez del Valle et al.).


Spin Uncoupling in Chemical Reactions (B.F. Minaev, H. Ågren).


Assignment and Convergence of IR Spectra for a Sequence of Polypyridine Oligomers (P. Cronstrand, H. Ågren).


D-Wave Bipolaronic Condensate with Short Range Repulsive Electronic Correlations in an Extended Hubbard Model of High Tc Cuprate Superconductors
(L.J. Dunne, E.J. Brändas).


Orthogonalization of Vectors and Its Relation to Cognitive Phenomena (V. Srivastava).


Binding in Clusters with Closed-Subshell Atoms (Alkaline-Earth Elements)(I.G. Kaplan et al.).



Reproduction of Metal-Cluster Magic Numbers Using a q-Deformed, 3-Dimensional, Harmonic Oscillator Model
(A. Kuleff et al.).


Reaction Dynamics of Metallic Clusters Colliding with Atoms (Ulf Saalmann).


Finite Element Three-Body Studies of Bound and Resonant States in Atoms and Molecules (T. Alferova et al.).


A Computer Simulation of the Ring Puckering and Oxygen Wagging Dynamics in the S0 State of Cyclobutanone (D.C. Moule et al.).


Finite-Difference Calculations for Atoms and Diatomic Molecules in Strong Magnetic and Static Electric Fields (M.V. Ivanov, P. Schmelcher).

Researchers in quantum chemistry, applied mathematics, biology and physics; universities and industrial research and development groups working on biological molecules and new materials, such as semiconductor chips, polymers, and alloys.

Erkki Brändas was born in Tampere, Finland in July1940 and was, as a Finnish war child, transported to Sweden in February 1942, finally adopted by his Swedish parents and given Swedish citizenship in 1947. He received his FL (PhD) in 1969 and Doctor of Philosophy (habilitation) in 1972, both at Uppsala University. Except for guest professorships in USA, Germany, Israel, he spent his professional career in Uppsala employed as Assistant- Associate- and Full Professor from 1975 until retirement in 2007. In addition to serving as chairman of the department of Quantum Chemistry, he was appointed Executive Director of the Uppsala Graduate School Advanced Instrumentation and Measurement supervising the doctoral education of 35 PhD’s from 1997-2007. He has served on various international scientific and editorial boards, e.g. Wiley, Elsevier and Springer including the service as Editor-in-Chief for the International Journal of Quantum Chemistry, Series Editor of the Advances in Quantum Chemistry. He is the current President of the International Society for Theoretical Chemical Physics, since 15 years, chairing a variety of international congresses and other numerous meetings, schools and workshops. He has published over 260 articles and edited more than 50 books on fundamental theoretical chemical physics from research on atoms, molecules and solid-state physics to complex enough systems in biology – from the microscopic realm to the cosmological rank.
John R. Sabin is Professor of Physics and Chemistry Emeritus at the University of Florida, and Adjungeret Professor at the University of Southern Denmark. He received the AB degree from Williams College in 1962 and the PhD from the University of New Hampshire in 1966. Thereafter he was a postdoctoral student at Uppsala University and at Northwestern University. He was Assistant Professor at the University of Missouri for three years (1968-1971) and then came to the University of Florida where he has been since.

Sabin’s r