Quantum Systems in Chemistry and Physics, Part II

1st Edition - October 5, 1998

Editors: Per-Olov Lowdin, Erkki J. Brändas, Y. G. Smeyers, Paul Grout MBE, R. McWeeny, Michael C. Zerner, Julia Maruani, John R. Sabin, S. Wilson

Hardback ISBN:

9 7 8 - 0 - 1 2 - 0 3 4 8 3 3 - 6

eBook ISBN:

9 7 8 - 0 - 0 8 - 0 5 8 2 5 7 - 3

The description of quantum systems is fundamental to an understanding of many problems in chemistry and physics. This volume records a representative slection of the papers… Read more

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The description of quantum systems is fundamental to an understanding of many problems in chemistry and physics. This volume records a representative slection of the papers delivered at the second European Workshop on Quantum Systems in Chemistry and Physics which was held at Jesus College, Oxford, April 6-9, 1997. The purpose of this international Workshop was to bring together chemists and physicists with a common interest--the quantum mechanical many-body problem--and to encourage collaboration and exchange of ideas on the fundamentals by promoting innovative theory and conceptual development rather than improvements in computatorial techniques and routine applications.

H.M. Quiney, H. Skaane, and I.P. Grant, Ab Initio Relativistic Quantum Chemistry: Four-Components Good, Two-Components Bad! D.L. Cooper, T. Thorsteinsson, and J. Gerratt, Modern VB Representations of CASSCF Wave Functions and the Fully-Variational Optimization of Modern VB Wave Functions Using the CASVB Strategy. A. Kalemos and A. Mavridis, On the Electronic Structure of ScB+: Ground and Low-Lying Excited States. A. Szarecka, G. Day, P.J. Grout, and S. Wilson, On the Effects of Basis Set Truncation and Electron Correlation in the Conformers of 2-Hydroxy-Acetamide. M. Hoffmann, A. Szarecka, and J. Rychlewski, Gas-Phase Conformational Analysis of (R,R)-Tartaric Acid, Its Diamide, N,N,N',N'-Tetramethyldiamide and Model. C. Petrongolo, Recent Theoretical Developments in Conical-Intersection Effects in Triatomic Spectra. Y.G. Smeyers, M.L. Senent, and M. Villa, Ab Initio Determination of Band Structures of Vibrational Spectra of Non-Rigid Molecules: Applications to Methylamine and Dimethylamine. R.G. Woolley, Gauge Invariance and Multipole Moments. I. Martin, C. Lavin, Y. Pérez-Delgado, J. Karwowski, and G.H.F. Diercksen, Vertical Electron Transitions in Rydberg Radicals. V. Véniard, R. Taïeb, and A. Maquet, Time-Dependent Quantum Treatment of Two-Colour Multiphoton Ionization Using a Strong Laser Pulse and High-Order Harmonic Radiation. M. Bylicki, Methods Involving Complex Coordinates Applied to Atoms. C. Amovilli, V. Barone, R. Cammi, E. Cancès, M. Cossi, B. Mennucci, C.S. Pomelli, and J. Tomasi, Recent Advances in the Description of Solvent Effects with the Polarization Continuum Model. M. Raimondi, A. Famulari, E. Gianinetti, M. Sorani, R. Specchio, and I. Vandoni, New Ab Initio VB Interaction Potential for Molecular Dynamics Simulation of Liquid Water. G.K.A. Keith, P.J. Grout, and S. Wilson, Systematic Sequences of Even-Tempered Gaussian Primatives for Diatomic Molecules in Solution: A Preliminary Study Using Continuum Solvation Models. J. Lingerberg, Beyond the Transition State Treatment. Subject Index.

Per-Olov Lowdin

Affiliations and expertise

Quantum Chemistry Group, Uppsala University, Sweden, and Quantum Theory Project, University of Florida, Gainesville, U.S.A.

Erkki J. Brändas

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.

Affiliations and expertise

Department of Quantum Chemistry, Angstrom Laboratory, Uppsala University, Uppsala, Sweden

Y. G. Smeyers

Affiliations and expertise

La Materia, CSIC

Paul Grout MBE

Affiliations and expertise

Head of Medical Training, College of Search and Rescue Medicine, Furness General Hospital, Barrow in Furness, UK

R. McWeeny

Affiliations and expertise

Universita di pisa

Michael C. Zerner

Affiliations and expertise

Quantum Theory Project, University of Florida, Gainesville, U.S.A.

Julia Maruani

Affiliations and expertise

Laboratoire De Chimie Physique, CNRS and UPMC

John R. Sabin

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 research interest is in the theoretical description of the interaction of fast charged baryon projectiles with atomic and molecular targets, both as neutrals and ions. In this work, he uses molecular quantum mechanics to describe such interactions. In particular, he is interested in the mechanism of absorption of the projectile’s mechanical energy by the target, where it is mostly converted to electronic energy, which is measured by the target’s mean excitation energy. He has written some 250 articles in this and related fields.

Sabin is editor of Advances in Quantum Chemistry and has been editor of the International Journal of Quantum Chemistry. He has edited some 90 volumes and proceedings.

Affiliations and expertise

Professor of Physics and Chemistry Emeritus, University of Florida, and Adjungeret Professor, University of Southern Denmark

S. Wilson

Affiliations and expertise

Rutherford Appleton Laboratory