Three-dimensional model treatment of the torsional levels of isotopic water trimers

Dubravko Sabo, Zlatko Bačić, Stephan Graf, Samuel Leutwyler

Research output: Contribution to journalArticle

Abstract

A coupled three-dimensional model calculation of the low-frequency intermolecular torsional levels of the isotopically substituted water trimers (H2O)2 · D2O and (D2O)2 · H2O is presented, using the modEPEN torsional potential energy surface and a three-dimensional discrete variable representation approach. Relative to the pure trimers (D2O)3 and (H2O)3, the dynamical symmetry breaking leads to shifts of all torsional levels, as well as splittings of the degenerate eu and eg torsional levels of up to 20 cm-1. The lowest nine (eight) levels of (H2O)2 · D2O ((D2O)2 · H2O) are pseudorotational states. The lowest torsional excitation of (D2O)2 · H2O is predicted to lie at only 1.6 cm-1.

Original languageEnglish (US)
Pages (from-to)318-328
Number of pages11
JournalChemical Physics Letters
Volume261
Issue number3
DOIs
StatePublished - Oct 18 1996

ASJC Scopus subject areas

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

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