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Theory and Practice of MO Calculations on Organic Molecules - 1st Edition - ISBN: 9780444414687, 9781483100869

Theory and Practice of MO Calculations on Organic Molecules

1st Edition

Author: I.G. Csizmadia
eBook ISBN: 9781483100869
Imprint: Elsevier
Published Date: 1st January 1976
Page Count: 388
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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


No. of pages:
© Elsevier 1976
1st January 1976
eBook ISBN:

About the Author

I.G. Csizmadia

Affiliations and Expertise

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

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