From electronic structure to time-dependent processes

✍ Scribed by Per-Olov Löwdin, John R. Sabin, Michael C. Zerner, Erkki Bmändas, Alessandro Lami and Vincenzo Barone (Eds.)

• Publisher: Elsevier
• Year: 1999
• Tongue: English
• Leaves: 400
• Series: Advances in Quantum Chemistry 36
• Category: Library

✦ Synopsis

This volume is part of a series which publishes articles and invited reviews by leading international researchers in quantum chemistry. It includes coverage of electronic structure of atoms, molecules, and crystalline matter and describes it in terms of electron wave patterns. Content: Front Cover; Advances in Quantum Chemistry, Volume 36; Copyright Page; Contents; Contributors; Preface; Biographic Notes; Chapter 1. Half a Century of Hybridization; Chapter 2. Core and Valence Electrons in Atom-by-Atom Descriptions of Molecules; Chapter 3. From Classical Density Functionals to Adiabatic Connection Methods: The State of the Art; Chapter 4. Exchange-Energy Density Functionals as Linear Combinations of Homogeneous Functionals of Density. Chapter 5. Density Functional Computations and Mass Spectrometric Measurements. Can This Coupling Enlarge the Knowledge of Gas-Phase Chemistry?Chapter 6. A Recent Development of the CS INDO Model: Treatment of Solvent Effects on Structures and Optical Properties of Organic Dyes; Chapter 7. Regioselectivity and Diastereoselectivity in the 1,3-Dipolar Cycloadditions of Nitrones with Acrylonitrile and Maleonitrile: The Origin of ENDO/EXO Selectivity; Chapter 8. Solvent-Mediated Proton Transfer Reactions in Cytosine: An Abinitio Study; Chapter 9. Electr. Abstract: This volume is part of a series which publishes articles and invited reviews by leading international researchers in quantum chemistry. It includes coverage of electronic structure of atoms, molecules, and crystalline matter and describes it in terms of electron wave patterns

✦ Table of Contents

Content:
Editorial board
Page ii

Edited by
Page iii

Copyright page
Page iv

Contributors
Pages xi-xiv

Preface
Pages xv-xvii
Alessandro Lami, Vincenzo Barone

Biogrophic Notes
Pages xix-xxii

Half A Century of Hybridization Original Research Article
Pages 1-25
C. Barbier, G. Berthier

Core and Valence Electrons in Atom-by-Atom Descriptions of Molecules Original Research Article
Pages 27-44
Sándor Fliszár, Edouard C. Vauthier, Vincenzo Barone

From Classical Density Functionals to Adiabatic Connection Methods. the State of the Art. Original Research Article
Pages 45-75
Carlo Adamo, Andrea di Matteo, Vincenzo Barone

Exchange-Energy Density Functionals as Linear Combinations of Homogeneous Functionals of Density Original Research Article
Pages 77-91
Shubin Liu, Frank De Proft, Agnes Nagy, Robert G. Parr

Density Functional Computations and Mass Spectrometric Measurements. Can this Coupling Enlarge the Knowledge of Gas-Phase Chemistry? Original Research Article
Pages 93-120
T. Marino, N. Russo, E. Sicilia, M. Toscano, T. Mineva

A Recent Development of the Cs indo Model. Treatment of Solvent Effects on Structures and Optical Properties of Organic Dyes Original Research Article
Pages 121-150
I. Baraldi, F. Momicchioli, G. Ponterini, D. Vanossi

Regioselectivity and Diastereoselectivity in the 1, 3-Dipolar Cycloadditions of Nitrones with Acrylonitrile and Maleonitrile. The Origin of Endo/Exo Selectivity^# Original Research Article
Pages 151-167
Augusto Rastelli, Remo Gandolfi, Mirko Sarzi Amadè

Solvent-Mediated Proton Transfer Reactions in Cytosine: An Ab Initio Study Original Research Article
Pages 169-183
Simone Morpurgo, Mario Bossa, Giorgio O. Morpurgo

Electron Correlation at the Dawn of The 21^st century Original Research Article
Pages 185-229
Werner Kutzelnigg, Pasquale von Herigonte

Approximate Coupled Cluster Methods: Combined Reduced Multireference and Almost-Linear Coupled Cluster Methods with Singles and Doubles Original Research Article
Pages 231-251
Xiangzhu Li, Ireneusz Grabowski, Karol Jankowski, Josef Paldus

The Half Projected Hartree-Fock Model for Determining Singlet Excited States. Original Research Article
Pages 253-270
Yves G. Smeyers

Complexation of Transition Metal Cations (Sc⁺ Fe⁺, Cu⁺) by one cyanide radical Original Research Article
Pages 271-282
Celestino Angeli, Christian Rolando, Michèle Suard

On the Photophysics of Molecules with Charge-Transfer Excitations between Aromatic Rings Original Research Article
Pages 283-300
Alessandro Ferretti, Alessandro Lami, Giovanni Villani

Proton Assisted Electron Transfer Original Research Article
Pages 301-322
Mariangela Di Donato, Raffaele Borrelli, Amedeo Capobianco, Guglielmo Monaco, Roberto Improta, Meziane Brahimi, Andrea Peluso

Lanczos Calculation of the ²A₁/òB₂ nonadiabatic Franck-Condon absorption spectrum of NO₂ Original Research Article
Pages 323-340
Fabrizio Santoro, Carlo Petrongolo

Hyperspherical Coordinates for Chemical Reaction Dynamics Original Research Article
Pages 341-363
Vincenzo Aquilanti, Gabriella Capecchi, Simonetta Cavalli

On the Einstein-Podolsky-Rosen Paradox Original Research Article
Pages 365-384
Roy McWeeny

Index
Pages 385-394