The simulated ab initio molecular orbita
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Brian J. Duke; Brian O'Leary
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Article
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1980
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Elsevier Science
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English
β 373 KB
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 dIscusse