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Ab Initio Valence Calculations in Chemistry by D. B. Cook (Auth.) is a nonfiction available to read on EtoBox.

What is Ab Initio Valence Calculations in Chemistry about?

Ab Initio Valence Calculations in Chemistry describes the theory and practice of ab initio valence calculations in chemistry and applies the ideas to a specific example, linear BeH2. Topics covered include the Schrödinger equation and the orbital approximation to atomic orbitals; molecular orbital and valence bond methods; practical molecular wave functions; and molecular integrals. Open shell systems, molecular symmetry, and localized descriptions of electronic structure are also discussed. This book is comprised of 13 chapters and begins by introducing the reader to the use of the Schrödinger equation to solve the electronic structure of molecular systems. This discussion is followed by two chapters that describe the chemical and mathematical nature of orbital theories in quantum chemistry. Two general ways of using chemical and physical information in looking for approximate solutions of the Schrödinger equation are highlighted: model approximations and numerical approximations. Attention then turns to atomic orbitals as the basis of a description of molecular electronic structure; practical molecular wave functions; and a general strategy for performing molecular valence calcul

Who reads Ab Initio Valence Calculations in Chemistry?

Author

D. B. Cook (Auth.)

Publisher

Butterworth & Co Publishers Ltd

Published

1974

Language

EN

ISBN

9781483161211

Category

nonfiction

Subjects

Science, Chemistry, Stem