<p>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.</p>

AB INITIO Molecular Orbital Theory

Science & Math

Hehre, Warren J.

Radom, Leo

Pople, John

Schleyer, Paul von R.

Chemistry

Wiley-Interscience

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