Effective-core-potential calculations of sulphur, selenium and tellurium dioxides and dihydrides

J. Jánszky, R. H. Bartram, A. R. Rossi, G. Corradi

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

The ground-state electronic structures of SO2, SeO2, TeO2, SH2, SeH2 and TeH2 have been calculated with effective core potentials. Satisfactory agreement with experimental molecular geometries was achieved in the dioxides only after d-functions were included in the basis sets for S, Se and Te; however, these d-functions were not essential for the dihydrides. The importance of electron correlation to the determination of dissociation energy is also evident from these calculations.

Original languageEnglish
Pages (from-to)26-30
Number of pages5
JournalChemical Physics Letters
Volume124
Issue number1
DOIs
Publication statusPublished - Feb 7 1986

Fingerprint

Selenium Oxides
Sulfur Dioxide
dihydrides
sulfur dioxides
tellurium
selenium
dioxides
Electron correlations
Ground state
Electronic structure
dissociation
electronic structure
ground state
Geometry
geometry
electrons
tellurium dioxide
energy

ASJC Scopus subject areas

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

Cite this

Effective-core-potential calculations of sulphur, selenium and tellurium dioxides and dihydrides. / Jánszky, J.; Bartram, R. H.; Rossi, A. R.; Corradi, G.

In: Chemical Physics Letters, Vol. 124, No. 1, 07.02.1986, p. 26-30.

Research output: Contribution to journalArticle

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