Cover for Ab Initio Valence Calculations in Chemistry

Ab Initio Valence Calculations in Chemistry

Book1974

Author:

D.B. COOK

Ab Initio Valence Calculations in Chemistry

Book1974

 

Cover for Ab Initio Valence Calculations in Chemistry

Author:

D.B. COOK

About the book

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Book description

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 BeH ... read full description

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  2. Book chapterNo access

    1 - INTRODUCTION

    Pages 1-3

  3. Book chapterNo access

    2 - THE SCHRÖDINGER EQUATION

    Pages 4-17

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    3 - THE ORBITAL APPROXIMATION

    Pages 18-38

  5. Book chapterNo access

    4 - ATOMIC ORBITALS

    Pages 39-53

  6. Book chapterNo access

    5 - THE MOLECULAR ORBITAL AND VALENCE BOND METHODS

    Pages 54-74

  7. Book chapterNo access

    6 - PRACTICAL MOLECULAR WAVE FUNCTIONS

    Pages 75-90

  8. Book chapterNo access

    7 - THE GENERAL STRATEGY

    Pages 91-103

  9. Book chapterNo access

    8 - MOLECULAR INTEGRALS - COMPUTATION AND STORAGE

    Pages 104-132

  10. Book chapterNo access

    9 - ORBITAL TRANSFORMATIONS

    Pages 133-158

  11. Book chapterNo access

    10 - POPULATION ANALYSIS AND PHYSICAL INTERPRETATION

    Pages 159-168

  12. Book chapterNo access

    11 - OPEN SHELL SYSTEMS

    Pages 169-181

  13. Book chapterNo access

    12 - THE USE OF MOLECULAR SYMMETRY

    Pages 182-208

  14. Book chapterNo access

    13 - LOCALISED DESCRIPTIONS OF ELECTRONIC STRUCTURE

    Pages 209-231

  15. Book chapterNo access

    POST SCRIPT

    Pages 232-234

  16. Book chapterNo access

    APPENDIX A - GTF MOLECULAR INTEGRALS

    Pages 235-239

  17. Book chapterNo access

    APPENDIX B - PROGRAM PACKAGES

    Pages 240-241

  18. Book chapterNo access

    APPENDIX C - SAMPLE PROGRAMS

    Pages 242-262

  19. Book chapterNo access

    INDEX

    Page 263

  20. Book chapterNo access

    INDEX OF MATRICES

    Pages 264-266

  21. Book chapterNo access

    INDEX OF ROMAN SYMBOLS

    Pages 267-269

  22. Book chapterNo access

    INDEX OF GREEK SYMBOLS

    Pages 270-271

About the book

Description

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 calculations. The final chapter examines the nature of the valence electronic structure by using invariance with respect to transformations among the occupied molecular orbitals and among the atomic orbitals. This text will be of interest to students and practitioners of chemistry, biochemistry, and quantum mechanics.

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 calculations. The final chapter examines the nature of the valence electronic structure by using invariance with respect to transformations among the occupied molecular orbitals and among the atomic orbitals. This text will be of interest to students and practitioners of chemistry, biochemistry, and quantum mechanics.

Details

ISBN

978-0-408-70551-6

Language

English

Published

1974

Copyright

Copyright © 1974 Elsevier Ltd. All rights reserved.

Imprint

Butterworth-Heinemann

Authors

D.B. COOK

University of Sheffield