Advances in Quantum Chemistry: Volume 39

ISBN-13: 9780120348398 / Angielski / Twarda / 2001 / 381 str.

Per-Olov Lowdin; Jack Sabin; Mike Zerner

Opis

Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area.

This Volume and Volume 40 will be thematic volumes based on the proceedings of the Fifth European Workshop on Quantum Systems in Chemistry and Physics which was held April 13-18, 2000, in Uppsala, Sweden. We published the proceedings from a previous meeting in 1998. See Volumes 31 and 32.

Recenzje

"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." --PROCEEDINGS OF THE 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

Density Matrices and Phase-Space Functions
Jens Peder Dahl

Correlation Corrected Hartree-Fock and Density Functional Computations on Periodic Polymers
Janos Ladik, Ferenc Bogar, and Vick Van Doren

Effective Potential of a Single Excited State Along the Adiabatic Path
Á. Nagy

Gradient Corrections to the Kinetic-Energy Density Functional Stemming from a Regular Two-Component Relativistic Hamiltonian
P. Tz. Yotov, F. E. Zakhariev, Ya. I. Delchev, and J. Maruani

An Attempt to Release the Constrained Search Approach in the Density Functional Theory
Boris P. Zapol

Sturmian Expansions for Quantum Mechanical Many-Body Problems, and Hyperspherical Harmonics
Vincenzo Aquilanti and John Avery

The A+BC Reaction by the Hyperqantization Algorithm: the Symmetric Hyperspherical Parametrization for J > 0
Vincenzo Aquilanti, Simonetta Cavalli, Dario De Fazio, and Alessandro Volpi

Distributed Gaussian Basis Sets: Variationally Optimized S-Type Sets
V. N. Glushkov and Stephen Wilson

Similarities in the Rydberg Spectra of the Isovalent Radicals CH3 and SiH3
I. Martín, A. M. Velasco, and C. Lavín

Theoretical Study of Charge Transfer Mechanism in N4 + He Collisions at keV Energies
Y. S. Tergiman and M. C. Bacchus-Montabonnel

Intermediate Hamiltonian Fock-Space Coupled-Cluster Method
Arie Landau, Ephraim Eliav, and Uzi Kaldor

Full CI Solution of Perturbative Equations
Gian Luigi Bendazzoli and Stefano Evangelisti

On the Generalized Brillouin-Wigner Perturbation Theory and the Many-Body Problem
I. Hubac and Stephen Wilson

Multireference Brillouin-Wigner Methods for Many-Body Systems
I. Hubac, P. Mach, and Stephen Wilson

The Dirac Equation in the Algebraic Approximation VII: A Comparison of Molecular Finite Difference and Finite Basis Set Calculations Using Distributed Gaussian Basis Sets
Harry M. Quiney, V. N. Glushkov, and Stephen Wilson

Relativistic Multireference Møller-Plesset Perturbation Theory Calculations for the Term Energies and Transition Probabilities of Ions in the Nitrogen Isoelectronic Sequence
Marius Jonas Vilkas and Yasuyuki Ishikawa

Reduced Density-Matrix Treatment of Spin-Spin Interaction Terms in Many-Electron Systems
R. L. Pavlov, A. I. Kuleff, P. Tz. Yotov, and J. Maruani

A Method of Combined Treatment for the Evaluation of Core Excitation Energies in Molecules Involving Heavy Atoms: Application to CrF6, MoF6, and WF6
J. Maruani, A. Khoudir, A. Kuleff, M. Tronc, G. Giorgi, and C. Bonnelle

Spectroscopic Constants of Pb and Eka-lead Compounds: Comparison of Different Approaches
Wenjian Liu, ChristophVan Wüllen, Young Kyu Han, Yoon Jeong Choi, and Yoon Sup Lee

Floquet States and Operator Algebra
V. M. León, M. Martín, L. Sandoval, and A. Palma

Index