𝔖 Bobbio Scriptorium
✦   LIBER   ✦

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


3d-Orbital Participation in Sulfur Diimi
✍ Dipl.-Ing. Richard Bartetzko; Prof. Dr. Rolf Gleiter 📂 Article 📅 1978 🏛 John Wiley and Sons 🌐 English ⚖ 174 KB 👁 2 views
The role of optimum supplementary d-orbi
✍ J.G. Angyan; I.G. Csizmadia; R. Daudel; R.A. Poirier 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 347 KB

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 role of d-orbitals in predicting acc
✍ M.P.S. Collins; B.J. Duke 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 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.