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Methods of Electronic Structure Theory

  • Henry F. SchaeferIII

Part of the Modern Theoretical Chemistry book series (MTC, volume 3)

Table of contents

  1. Front Matter
    Pages i-xx
  2. Thom. H. Dunning Jr., P. Jeffrey Hay
    Pages 1-27
  3. Arnold C. Wahl, G. Das
    Pages 51-78
  4. Werner Kutzelnigg
    Pages 129-188
  5. Isaiah Shavitt
    Pages 189-275
  6. Björn O. Roos, Per E. M. Siegbahn
    Pages 277-318
  7. Clyde W. McCurdy Jr., Thomas N. Rescigno, Danny L. Yeager, Vincent McKoy
    Pages 339-386
  8. Jules W. Moskowitz, Lawrence C. Snyder
    Pages 387-411
  9. Back Matter
    Pages 447-462

About this book

Introduction

These two volumes deal with the quantum theory of the electronic structure of molecules. Implicit in the term ab initio is the notion that approximate solutions of Schrödinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin­ guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In asense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those develop­ ing new theoretical and computational methods and models. Henry F Schaefer Vll Contents Contents of Volume 4 XIX Chapter 1. Gaussian Basis Sets for Molecular Calculations Thom. H. Dunning, Ir. and P. Ieffrey Hay 1. Introduction . . . . . . . . . . . . . . . . 1 1. 1. Slater Functions and the Hydrogen Moleeule 1 1. 2. Gaussian Functions and the Hydrogen Atom 3 2. Hartree-Fock Calculations on the First Row Atoms 5 2. 1. Valence States of the First Row Atoms 6 7 2. 2. Rydberg States of the First Row Atoms 9 2. 3.

Keywords

Atom Configuration Interaction ab initio calculation atoms chemistry experiment hydrogen hydrogen atom molecule quantum theory structure theoretical chemistry

Editors and affiliations

  • Henry F. SchaeferIII
    • 1
  1. 1.University of CaliforniaBerkeleyUSA

Bibliographic information