9780120348336

Quantum Systems in Chemistry and Physics, Part II

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  • ISBN13:

    9780120348336

  • ISBN10:

    0120348330

  • Edition: 1st
  • Format: Hardcover
  • Copyright: 1998-10-05
  • Publisher: Elsevier Science
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Summary

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.

Table of Contents

Contributors Volume 32 vii
Contents Volume 31 xi
Contributors Volume 31 xiii
Preface xv
Workshop Participants xvii
Ab Initio Relativistic Quantum Chemistry: Four Components Good, Two Components Bad!
1(50)
H. M. Quiney
H. Skaane
I. P. Grant
Modern VB Representations of CASSCF Wave Functions and the Fully Variational Optimization of Modern VB Wave Functions Using the CASVB Strategy
51(18)
D. L. Cooper
T. Thorsteinsson
J. Gerratt
On the Electronic Structure of ScB+: Ground and Low-Lying Excited States
69(24)
A. Kalemos
A. Mavridis
On the Effects of Basis Set Truncation and Electron Correlation in the Conformers of 2-Hydroxy-acetamide
93(16)
A. Szarecka
G. Day
P. J. Grout
S. Wilson
Gas-Phase Conformational Analysis of (R,R)-Tartaric Acid, Its Diamide, N,N,N',N'-Tetramethyldiamide, and Model Compounds
109(18)
M. Hoffmann
A. Szarecka
J. Rychlewski
Recent Theoretical Developments in Conical-Intersection Effects in Triatomic Spectra
127(18)
C. Petrongolo
Ab Initio Determination of Band Structures of Vibrational Spectra of Nonrigid Molecules: Applications to Methylamine and Dimethylamine
145(22)
Y. G. Smeyers
M. L. Senent
M. Villa
Gauge Invariance and Multipole Moments
167(14)
R. G. Woolley
Vertical Electron Transitions in Rydberg Radicals
181(16)
I. Martin
C. Lavin
Y. Perez-Delgado
J. Karwowski
G. H. F. Diercksen
Time-Dependent Quantum Treatment of Two-Color Multiphoton Ionization Using a Strong Laser Pulse and High-Order Harmonic Radiation
197(10)
V. Veniard
R. Taieb
A. Maquet
Methods Involving Complex Coordinates Applied to Atoms
207(20)
M. Bylicki
Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model
227(36)
C. Amovilli
V. Barone
R. Cammi
E. Cances
M. Cossi
B. Mennucci
C. S. Pomelli
J. Tomasi
New ab Initio VB Interaction Potential for Molecular Dynamics Simulation of Liquid Water
263(22)
M. Raimondi
A. Famulari
E. Gianinetti
M. Sironi
R. Specchio
I. Vandoni
Systematic Sequences of Even-Tempered Gaussian Primitives for Diatomic Molecules in Solution: A Preliminary Study Using Continuum Solvation Models
285(30)
G. J. A. Keith
P. J. Grout
S. Wilson
Beyond the Transition State Treatment
315(16)
J. Linderberg
Index 331

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