Clusters containing open-shell molecules. III: Quantum five-dimensional/two-surface bound-state calculations on ArnOH Van der Waals clusters (X2∏, n = 4 to 12)

Minzhong Xu, Zlatko Bačić, Jeremy M. Hutson

Research output: Contribution to journalArticle

Abstract

A theoretical study of the bound states of the open-shell OH radical in its ground electronic state (X2π), interacting with n Ar atoms, for n from 4 to 12, was discussed. It was found that the pattern of OH hindered rotor levels in clusters was similar to that in Ar-OH itself though extended over three to four times the energy range for n = 4 to 9. The analysis suggested that for n = 10 and 11, the anisotropy arised from holes in an otherwise spherical shell and the resulting patterns of hindered rotor level were inverted versions of those for Ar2OH and Ar-OH.

Original languageEnglish (US)
Pages (from-to)4787-4799
Number of pages13
JournalJournal of Chemical Physics
Volume117
Issue number10
DOIs
StatePublished - Sep 8 2002

ASJC Scopus subject areas

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

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