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

J. G. Angyan, I. G. Csizmadia, R. Daudel, R. A. Poirier

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

A supplementary d-orbital exponent for selenium, to be implemented with 3-21G type basis sets, is optimized for energy (α = 0.45) and for geometry (α = 0.50) for the molecule H2SeO. The recommended exponent (α = 0.45) is tested by performing geometry optimizations on Se2, H2Se, SeO2, F2SeO and SeF4. The role of the supplementary d-functions is discussed in terms of bond orders.

Original languageEnglish
Pages (from-to)247-251
Number of pages5
JournalChemical Physics Letters
Volume131
Issue number3
DOIs
Publication statusPublished - Nov 1986

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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