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AB INITIO Molecular Orbital Theory




AB INITIO Molecular Orbital Theory

Warren J. Hehre, Leo Radom, Paul von R. Schleyer, John Pople

ISBN: 978-0-471-81241-8 April 1986 576 Pages


Describes and discusses the use of theoretical models as an alternative to experiment in making accurate predictions of chemical phenomena. Addresses the formulation of theoretical molecular orbital models starting from quantum mechanics, and compares them to experimental results. Draws on a series of models that have already received widespread application and are available for new applications. A new and powerful research tool for the practicing experimental chemist.
Theoretical Background.

The Computational Problem.

Selection of A Model.

Practical Considerations: Input and Output.

The Performance of the Model.