Author(s): Per-Olov Löwdin (Eds.)
Series: Advances in Quantum Chemistry 32
Publisher: San Diego, Calif. [u.a.] Academic
Year: 1998
Language: English
Pages: ii-xix, 1-338
Content:
Editorial Board
Page ii
Edited by
Page iii
Copyright page
Page iv
Contributors Volume 32
Pages vii-ix
Preface
Pages xv-xvi
S. Wilson
Workshop Participants
Pages xvii-xix
Ab initio relativistic quantum chemistry: four-components good, two-components bad! Original Research Article
Pages 1-49
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 Original Research Article
Pages 51-67
David L. Cooper, Thorstein Thorsteinsson, Joseph Gerratt
On the Electronic Structure of ScB+: Ground and Low-Lying Excited States Original Research Article
Pages 69-91
Apostolos Kalemos, Aristides Mavridis
On the effects of basis set truncation and electron correlation in conformers of 2-hydroxy-acetamide Original Research Article
Pages 93-107
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 Original Research Article
Pages 109-125
Marcin Hoffmann, Agnieszka Szarecka, Jacek Rychlewski
Recent Theoretical Developments in Conical-Intersection Effects in Triatomic Spectra Original Research Article
Pages 127-144
Carlo Petrongolo
Ab Initio Determination of Band Structures of Vibrational Spectra of Non-Rigid Molecules. Applications to Methylamine and Dimethylamine Original Research Article
Pages 145-166
Y.G. Smeyers, M.L. Senent, M. Villa
Gauge Invariance and Multipole Moments Original Research Article
Pages 167-180
R.G. Woolley
Vertical Electron Transitions in Rydberg Radicals Original Research Article
Pages 181-196
I. Martin, C. Lavín, Y. Pérez-Delgado, J. Karwowski, G.H.F. Diercksen
Time-dependent quantum treatment of two-colour multiphoton ionization using a strong laser pulse and high-order harmonic radiation Original Research Article
Pages 197-205
V. Véniard, R. Taïeb, A. Maquet
Methods Involving Complex Coordinates Applied to Atoms Original Research Article
Pages 207-226
Miroslaw Bylicki
Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model Original Research Article
Pages 227-261
Claudio Amovilli, Vincenzo Barone, Roberto Cammi, Eric Cancès, Maurizio Cossi, Benedetta Mennucci, Christian S. Pomelli, Jacopo Tomasi
New ab initio VB interaction potential for molecular dynamics simulation of liquid water Original Research Article
Pages 263-284
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 Original Research Article
Pages 285-313
G.J.A. Keith, P.J. Grout, S. Wilson
Beyond the transition state treatment Original Research Article
Pages 315-330
Jan Linderberg
Index
Pages 331-338
