The role of optimum supplementary d-orbitals for hypervalent selenium compounds

✍ Scribed by J.G. Angyan; I.G. Csizmadia; R. Daudel; R.A. Poirier

• Publisher: Elsevier Science
• Year: 1986
• Tongue: English
• Weight: 347 KB
• Volume: 131
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(86)80554-1

✦ Synopsis

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 the supplementary d-functions is discussed in terms of bond orders.