Theory and Practice of MO Calculations on Organic Molecules

Theory and Practice of MO Calculations on Organic Molecules

1st Edition - January 1, 1976

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  • Author: I.G. Csizmadia
  • eBook ISBN: 9781483100869

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Description

Progress in Theoretical Organic Chemistry, Volume I: Theory and Practice of MO Calculations on Organic Molecules covers the theories, models, and applications of MO calculations. The book is comprised of 15 chapters that are organized into five sections. The first section provides an introductory discourse. The second section covers the theory of closed electronic shells, while the third section tackles the theory of open electronic shells. The practical aspects of MO computations and the formalisms of Roothaan’s SCF theories are also presented in the book. The text will be of great interest to organic chemists whose work involves the utilization of MO calculations on organic molecules.

Table of Contents


  • A. Introduction

    I Introductory Remarks

    II Mathematical Introduction

    III Quantum Mechanical Background

    B. Theory of Closed Electronic Shells

    IV Non-Empirical or Hartree-Fock MO Theory

    V Semi-Empirical MO Theories

    VI Excited and Ionized States in the Framework of Closed Shell MO Theories

    VII Hybrid Atomic Orbitals (HAO) and Localized Molecular Orbitals (LMO)

    VIII Limitations of Molecular Orbital Theories

    IX Applications of MO Theory to Closed Shell Problems

    C. Theory of Open Electronic Shells

    X Open Shell SCF Theories

    XI Limitations and Applications of Open Shell SCF Theories

    D. Practical aspects of MO Computations

    XII Basis Sets for Molecular Orbital Calculations

    XIII Information on Selected Computer Programs

    XIV Closing Remarks

    E. Appendix

    XV Detailed Formalisms of Roothaanfs SCF Theories


Product details

  • No. of pages: 388
  • Language: English
  • Copyright: © Elsevier 1990
  • Published: January 1, 1976
  • Imprint: Elsevier
  • eBook ISBN: 9781483100869

About the Author

I.G. Csizmadia

Affiliations and Expertise

Department of Chemistry, University of Toronto, Ont., Canada

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