On the role of 3d orbitals in sulfur
✍ Scribed by Ann Strömberg; Ulf Wahlgren; Lars Pettersson; Per E.M. Siegbahn
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 500 KB
- Volume
- 89
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
A supplementary darbital exponent for selenium, to be implemented with 3-21G type basis sets. is optlrnized for energy (0~ = 0.45) and for geometry ((Y = 0.50) for the molecule H$%O. The recommended exponent (a = 0.45) is tested by performing geometry optlmizations on S%, HzSe, SeO2, FzSeO and SeF4.
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.