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The use of molecular orbital indices to predict the surface properties of pharmaceutical powders

✍ Scribed by P.Louise Sheridan; Graham Buckton; David E Storey

Book ID
113368074
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
652 KB
Volume
125
Category
Article
ISSN
0378-5173

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πŸ“œ SIMILAR VOLUMES

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