Quantum Systems in Chemistry and Physics, Part II

Edited by

  • Y. Smeyers, La Materia, CSIC
  • R. McWeeny, Universita di pisa
  • J. Maruani, Laboratoire De Chimie Physique, CNRS and UPMC
  • S. Wilson, Rutherford Appleton Laboratory

Series Editor:

  • Erkki Brandas, Uppsala University, Sweden
  • Michael Zerner, Quantum Theory Project, University of Florida, Gainesville, U.S.A.
  • John Sabin, Quantum Theory Project, University of Florida, Gainesville, FL, USA


  • Per-Olov Lowden, Quantum Chemistry Group, Uppsala University, Sweden, and Quantum Theory Project, University of Florida, Gainesville, U.S.A.

Edited by

  • Paul Grout MBE, BM DCH DA FRCS(A&E) FCEM, Head of Medical Training, College of Search and Rescue Medicine, Furness General Hospital, Barrow in Furness, UK

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.
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Researchers in quantum chemistry, mathematics, biology, and physics. Universities and industrial research and development groups working on biological molecules and new materials.


Book information

  • Published: October 1998
  • ISBN: 978-0-12-034833-6


"Quantum chemistry has emerged as a subject in its own right. The appearance of a review publication which surveys recent achievements in the field is therefore very appropriate and, when it has the quality of this volume, is most welcome."

"The juxtaposition of the oldest of quantum chemical studies, atomic structure, and one of the newest, quantum biology, highlights the importance of quantum theory in modern chemistry. Thus, having first opened the book in search of a particular article,the reader is stimulated to delve into fields of which he has but a superficial knowledge. In this way the book can be instrumental in broadening the interests and background of those who turn to it."

Table of Contents

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.