AB Initio Molecular Orbital Theory

ISBN-13: 9780471812418 / Angielski / Twarda / 1986 / 576 str.

Warren J. Hehre;Hehre; P. V. Schleyer

Opis

Describing and discussing the use of theoretical models as an alternative to experiments in making accurate predictions of chemical phenomena, this book addresses the formulation of theoretical molecular orbital models starting from quantum mechanics, and compares them to experimental results. It draws on a series of models that have already received widespread application and are available for new applications.

Spis treści

Theoretical Background.

The Computational Problem.

Selection of A Model.

Practical Considerations: Input and Output.

The Performance of the Model.

Index.