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

J. G. Angyan, I. 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 - 1986

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selenium compounds
Selenium Compounds
exponents
orbitals
Geometry
Selenium
geometry
selenium
Molecules
optimization
molecules
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

The role of optimum supplementary d-orbitals for hypervalent selenium compounds. / Angyan, J. G.; Csizmadia, I.; Daudel, R.; Poirier, R. A.

In: Chemical Physics Letters, Vol. 131, No. 3, 1986, p. 247-251.

Research output: Contribution to journalArticle

Angyan, J. G. ; Csizmadia, I. ; Daudel, R. ; Poirier, R. A. / The role of optimum supplementary d-orbitals for hypervalent selenium compounds. In: Chemical Physics Letters. 1986 ; Vol. 131, No. 3. pp. 247-251.
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