𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Molecular orbitals from group orbitals. 5. Role of steric effects in the perturbational molecular orbital method of conformational analysis

✍ Scribed by Wolfe, Saul; Mitchell, David J.; Whangbo, Myung-Hwan

Book ID
120012601
Publisher
American Chemical Society
Year
1978
Tongue
English
Weight
366 KB
Volume
100
Category
Article
ISSN
0002-7863

No coin nor oath required. For personal study only.

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.