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The simulated ab initio molecular orbital (samo) method: Application To Second-Row Elements

✍ Scribed by Brian J. Duke; Brian O'Leary

Publisher: Elsevier Science
Year: 1980
Tongue: English
Weight: 373 KB
Volume: 69
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(80)85117-7

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✦ Synopsis

The sunulated ab uutxo molecular orbital (SAhIO) method IS extended to molecules amtaimng second-row atoms with d-orbltals mcluded m the basis. Results for I-butanethiol are as successful as previous studies for molecules antain& only first-row atoms. The role of hybrid orbnals is critxaIly dIscussed.

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