Ab initio molecular orbital theory

Warren J. Hehre ... [et al.]

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.

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[目次]

  • Theoretical Background. The Computational Problem. Selection of A Model. Practical Considerations: Input and Output. The Performance of the Model. Index.

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この本の情報

書名 Ab initio molecular orbital theory
著作者等 Hehre, Warren J
Pople, John A.
Schleyer, P. V.
Radom, Leo
出版元 Wiley
刊行年月 c1986
ページ数 xviii, 548 p.
大きさ 25 cm
ISBN 0471812412
NCID BA0022611X
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言語 英語
出版国 アメリカ合衆国
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