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Thursday, November 3, 2016

Valence Bond Methods

Theory and applications
Valence bond theory is one of two commonly used methods in molecular quantum mechanics, the other is molecular orbital theory. This book focuses on the first of these methods, ab initio valence bond theory. The book is split into two parts. Part I gives simple examples of two-electron calculations and the necessary theory to extend these to larger systems. Part II gives a series of case studies of related molecule sets designed to show the nature of the valence bond description of molecular structure. It also highlights the stability of this description to varying basis sets. There are references to the CRUNCH computer program for molecular structure calculations, which is currently available in the public domain. Throughout the book there are suggestions for further study using CRUNCH to supplement discussions and questions raised in the text. The book will be of primary interest to researchers and students working on molecular electronic theory and computation in chemistry and chemical physics. GORDON A. GALLUP was born (9 March 1927) and raised in St Louis, Missouri and attended the public schools there. After High School and a short stint in the US Navy, he attended Washington University (St Louis) and graduated with an AB in 1950. He received the PhD degree from the University of Kansas in 1953 and spent two years at Purdue University carrying out post-doctoral research. In 1955 he was appointed to the faculty of chemistry at the University of Nebraska and rose through the ranks, becoming full professor in 1964. He spent a year at the Quantum Theory Project at the University of Florida, and a year in England at the University of Bristol on an SERC fellowship. In 1993 he retired from teaching and since then has spent time as a research professor with the Department of Physics and Astronomy at the University of Nebraska. His research interests over the years include infrared spectroscopy and molecule vibrations, theory of molecular electronic structure, valence bond theory, electron scattering from atoms and molecules, and dissociative electron attachment. During his career he has held grants from the National Science Foundation, the Department of Energy, and others. He has had over 100 articles published in 10–15 different chemistry and physics journals, as well as articles in edited compendia and review books.
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