Advances in Quantum Chemistry: Thematic Title: From Electronic Structure to Time-Dependent Processes Volume 36

ISBN-13: 9780120348367 / Angielski / Twarda / 1999 / 394 str.

Per-Olov Lowdin; Jack Sabin; Vincenzo Barone

Opis

Advances in Quantum Chemistry publishes articles and invited reviews by leading international researchers in quantum chemistry. Quantum chemistry deals particularly with the electronic structure of atoms, molecules, and crystalline matter and describes it in terms of electron wave patterns. It uses physical and chemical insight, sophisticated mathematics and high-speed computers to solve the wave equations and achieve its results. Advances highlights these important, interdisciplinary developments.

Recenzje

Praise for the Series
"Quantum chemistry has emerged as a subject in it 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." --PROCEEDINGS OF THE PHYSICAL SOCIETY

"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." --THE ROYAL INSTITUTE OF CHEMISTRY

Spis treści

G. Berthier and C. Barbier, Half a Century of Hybridization. S. Fliszár, V. Barone, and E.C. Vauthier, Core and Valence Electrons in Atom-by-Atom Descriptions of Molecules. C. Adamo, A. di Matteo, and V. Barone, From Classical Density Functionals to Adiabatic Connection Methods: The State of the Art. S. Liu, F. De Proft, A. Nagy, and R. Parr, Exchange-Energy Density Functionals as Linear Combinations of Homogeneous Functionals of Density. T. Marino, N. Russo, E. Sicilia, M. Toscano, and T. Minerva, Density Fucntional Computations and Mass Spectrometric Measurements: Can This Coupling Enlarge the Knowledge of Gas-Phase Chemistry. I. Baraldi, F. Momicchioli, G. Ponterini, and D. Vanoni, A Recent Development of the CS INDO Model: Treatment of Solvent Effects on Structures and Optical Properties of Organic Dyes. A. Rastelli, R. Gandolfi, and M.S. Amadè, Regioselectivity and Diastereosselectivity in the 1,3-Dipolar Cycloadditions of Nitrones with Acrylonitrile and Maleonitrile: The Origin of ENDO/EXO Selectivity. S. Morpurgo, M. Bossa, and G.O. Morpurgo, Solvent-Mediated Proton Transfer Reactions in Cytosine: An Ab-initio Study. W. Kutzelnigg and P. von Herigonte, Electron Correlation at the Dawn of the 21st Century. X. Li, I. Grabowski, K. Jankowski, and J. Paldus, Approximate Coupled Cluster Methods: Combined Reduced Multireference and Almost-Linear Coupled Cluster Methods with Singles and Doubles. I. Smeyers, The Half Projected Hartree Fock Model for Determining Singlet Excited States. C. Angeli, C. Rolando, and M. Suard, Complexation of Transition Metal Cations (Sc+, Fe+, Cu+) by One Cyanide Radical. A. Lami, A. Ferretti, and G. Villani, On the Photophysics of Molecules with Charge-Transfer Excitations Between Aromatic Rings. M. Di Donato, R. Borrelli, A. Capobianco, G. Monaco, R. Improta, M. Brahimi, and A. Peluso, Proton Assisted Electron Transfer. F. Santoro and C. Petrongolo, Lanczos Calculation of the X2A1/A2B2 Nonadiabatic Franck-Condon Absorption Spectrum of NO2. V. Aquilanti, G. Capecchi, and S. Cavalli, Hyperspherical Coordinates for Chemical Reaction Dynamics. R. McWeeny, On the Einstein-Podolsky-Rosen Paradox. Index.