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The role of d-orbitals in predicting accurate geometries Using ab initio molecular orbital methods

✍ Scribed by M.P.S. Collins; B.J. Duke

Publisher: Elsevier Science
Year: 1976
Tongue: English
Weight: 321 KB
Volume: 42
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(76)80385-5

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✦ Synopsis

The crucial role of including d-orbital in predicting geometries of molecuies containing second row atoms in the usual ntom-centred LCAO MO ab initio method is critically discussed. Examples are taken from the lirerature and from calculations on H2S, MeSH and FSN_employing a variety of basis sets.

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