Advances in Quantum Chemistry, Volume 51

1st Edition

Editors: John Sabin Erkki Brandas
Hardcover ISBN: 9780120348510
eBook ISBN: 9780080467399
Imprint: Academic Press
Published Date: 11th December 2006
Page Count: 332
260.00 + applicable tax
160.00 + applicable tax
200.00 + applicable tax
231.00 + applicable tax
Unavailable
Compatible Not compatible
VitalSource PC, Mac, iPhone & iPad Amazon Kindle eReader
ePub & PDF Apple & PC desktop. Mobile devices (Apple & Android) Amazon Kindle eReader
Mobi Amazon Kindle eReader Anything else

Institutional Access


Table of Contents

1. The Usefulness of Exponential Wave Function Expansions Employing One- and Two-Body Cluster Operators in Electronic Structure Theory: The Extended and Generalized Coupled-Cluster Methods (P.-D. Fan, P. Piecuch).
2. Angular Momentum Diagrams (P. Wormer, J. Paldus).
3. Chemical Graph Theory – The Mathematical Connection (I. Gutman).
4. Atomic Charges via Electronegativity Equalization: Generalizations and Perspectives (A. Oliferenko).
5. Fast Padé Transform for Exact Quantification of Time Signals in Magnetic Resonance Spectroscopy (D. Belkic).
6. Probing the Interplay between Electronic and Geometric Degrees-of-Freedom in Molecules and Reactive Systems (R. Nalewajski).

Description

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.

Advances in Quantum Chemistry, Volume 51 deals with various aspects of mathematical versus chemical applications. Some parts belong to established scientific domains, where technical progress has been crucial for the development of modern quantum chemistry as well as the quantification problem in spectral resonance analysis. The first chapter in the volume, concerns the calculation of molecular electronic structure to high accuracy, using a variety of one and two-body schemes in the coupled cluster family of methods. Chapter 2 is devoted to Angular Momentum Diagrams. In chapters 3 and 4, the autors portray Chemical Graph Theory (CGT). Advances quantum mechanical signal processing through the fast Padé transform (FPT) are covered in Chapter 5. The concluding chapter gives a mathematical view of molecular equilibria using a Density-Functional Theory (DFT) description.

Key Features

  • Publishes articles, invited reviews and proceedings of major international conferences and workshops
  • Compiled by the leading international researchers in quantum and theoretical chemistry
  • Highlights the important, interdisciplinary developments

Readership

Quantum chemists, physical chemists, physicists


Details

No. of pages:
332
Language:
English
Copyright:
© Academic Press 2007
Published:
Imprint:
Academic Press
eBook ISBN:
9780080467399
Hardcover ISBN:
9780120348510

About the Editors

John Sabin Editor

John R. Sabin is Professor of Physics and Chemistry Emeritus at the University of Florida, and Adjungeret Professor at the University of Southern Denmark. He received the AB degree from Williams College in 1962 and the PhD from the University of New Hampshire in 1966. Thereafter he was a postdoctoral student at Uppsala University and at Northwestern University. He was Assistant Professor at the University of Missouri for three years (1968-1971) and then came to the University of Florida where he has been since. Sabin’s research interest is in the theoretical description of the interaction of fast charged baryon projectiles with atomic and molecular targets, both as neutrals and ions. In this work, he uses molecular quantum mechanics to describe such interactions. In particular, he is interested in the mechanism of absorption of the projectile’s mechanical energy by the target, where it is mostly converted to electronic energy, which is measured by the target’s mean excitation energy. He has written some 250 articles in this and related fields. Sabin is editor of Advances in Quantum Chemistry and has been editor of the International Journal of Quantum Chemistry. He has edited some 90 volumes and proceedings.

Affiliations and Expertise

Quantum Theory Project, University of Florida, Gainesville, FL, USA

Erkki Brandas Editor

Erkki Brändas was born in Tampere, Finland in July1940 and was, as a Finnish war child, transported to Sweden in February 1942, finally adopted by his Swedish parents and given Swedish citizenship in 1947. He received his FL (PhD) in 1969 and Doctor of Philosophy (habilitation) in 1972, both at Uppsala University. Except for guest professorships in USA, Germany, Israel, he spent his professional career in Uppsala employed as Assistant- Associate- and Full Professor from 1975 until retirement in 2007. In addition to serving as chairman of the department of Quantum Chemistry, he was appointed Executive Director of the Uppsala Graduate School Advanced Instrumentation and Measurement supervising the doctoral education of 35 PhD’s from 1997-2007. He has served on various international scientific and editorial boards, e.g. Wiley, Elsevier and Springer including the service as Editor-in-Chief for the International Journal of Quantum Chemistry, Series Editor of the Advances in Quantum Chemistry. He is the current President of the International Society for Theoretical Chemical Physics, since 15 years, chairing a variety of international congresses and other numerous meetings, schools and workshops. He has published over 260 articles and edited more than 50 books on fundamental theoretical chemical physics from research on atoms, molecules and solid-state physics to complex enough systems in biology – from the microscopic realm to the cosmological rank.

Affiliations and Expertise

Uppsala University, Sweden