The role of d-orbitals in predicting accurate geometries Using ab initio molecular orbital methods |
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| Authors: | M.P.S. Collins B.J. Duke |
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| Affiliation: | Department of Chemistry, University of Lancaster Bailrigg, Lancaster LAI 4YA,Lancashire,UK |
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| Abstract: | ![]()
The crucial role of including d-orbital in predicting geometries of molecules containing second row atoms in the usual atom-centered LCAO MO ab initio method is critically discussed. Examples are taken from the literature and from calculations on H2S1 MeSH and FSN employing a variety of basis sets. |
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