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The geometries of biologically important ions in water clusters: ab initio molecular orbital study

✍ Scribed by M Masamura


Book ID
114141779
Publisher
Elsevier Science
Year
2002
Tongue
English
Weight
141 KB
Volume
578
Category
Article
ISSN
0166-1280

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The role of d-orbitals in predicting acc
✍ M.P.S. Collins; B.J. Duke πŸ“‚ Article πŸ“… 1976 πŸ› Elsevier Science 🌐 English βš– 321 KB

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.