Spin-orbit coupling in I·CO2 and I·OCS van der Waals complexes: Beyond the pseudo-diatomic approximation

Andrei Sanov, James Faeder, Robert Parson, W. Carl Lineberger

Research output: Contribution to journalArticlepeer-review

20 Scopus citations

Abstract

We investigate theoretically the electronic structure of I·CO2 and I·OCS van der Waals complexes including spin-orbit interaction. For the T-shaped geometry of I·CO2, we calculate the potentials using a fully polyatomic treatment and compare the results to the widely used pseudo-diatomic approximation. The latter becomes increasingly invalid at I-CO2 distances shorter than 4 Å. We calculate the potentials of linear I·SCO and I·OCS, and analyze the zero-order electronic structure of nonlinear I·OCS. We also discuss the validity of treating the spin-orbit interaction in I·CO2 and I·OCS as an atomic property of iodine and find this approximation justified at characteristic van der Waals distances.

Original languageEnglish (US)
Pages (from-to)812-819
Number of pages8
JournalChemical Physics Letters
Volume313
Issue number5-6
DOIs
StatePublished - Nov 19 1999
Externally publishedYes

ASJC Scopus subject areas

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

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