AB INITIO Molecular Orbital Theory

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.

Index.

Warren J. Hehre is the author of AB INITIO Molecular Orbital Theory, published by Wiley. Leo Radom, born on December 13, 1944 in Shanghai, China, is a computational chemist. He attended North Sydney Boys High School. He has a PhD and a DSc from the University of Sydney and carried out post-doctoral work under the late Sir John Pople.