Empirical and semi-empirical molecular orbital theory
The first two sections of this module introduce you to some of the fundamental concepts of molecular orbital (MO) theory. Sections 3 and 4 explore some practical implementations of this theory.

Contents

  1. Preface
  2. Qualitative MO theory
  3. Quantitative MO theory
  4. Empirical MO methods
    1. Hückel method
    2. Extended Hückel method
  5. Semi-empirical MO methods
  6. Appendices
    1. Pioneering MO chemists
    2. Energy conversion factors
    3. Glossary
  7. Bibliography
  8. Comments survey


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This module was produced by The Australian Computational Chemistry Via the Internet Project Team, and is copyright.

Project team: Brian Salter-Duke (Northern Territory University), Margaret Wong (Swinburne University of Technology), Ted Lloyd (Victoria College of Pharmacy, Monash University), Brian Yates (University of Tasmania) and Graeme Cross (Research Associate for the project based at Swinburme University of Technology)