The simulated ab initio molecular orbital (samo) method: Application To Second-Row Elements |
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| Authors: | Brian J. Duke,Brian O&#x Leary |
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| Affiliation: | Department of Chemistry, Bayero University, Kano, Nigeria;Department of Chemistry, University of Alabama in Birmingham, Birmingham, Alabama, USA |
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| Abstract: | The simulated ab initio molecular orbital (SAMO) method is extended to molecules containing second-row atoms with d-orbitals included in the basis. Results for 1-butanethiol are as successful as previous studies for molecules containing only first-row atoms. The role of hybrid orbitais is critically discussed. |
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