Assignment of the vibronic level structure of Cu3 ground state

Josef W. Zwanziger, Robert L. Whetten, Edward R. Grant

Research output: Contribution to journalArticlepeer-review

35 Scopus citations

Abstract

A Jahn-Teller Hamiltonian successfully accounts for all resolved levels of Cu3 electronic ground state observed in the emission spectra of Rohlfing and Valentini. The parameters of this model describe an energy surface moderately stabilized by distortion (D = 305 cm-1) with barriers to pseudorotation (111 cm-1) slightly less than the zero-point energy. The symmetric stretching frequency is assigned to be ωs = 269.5 cm-1. Calculated intensities agree roughly with experiment, and deviations point to additional excited-state complexity resulting from multistate interactions.

Original languageEnglish (US)
Pages (from-to)3298-3301
Number of pages4
JournalJournal of physical chemistry
Volume90
Issue number15
DOIs
StatePublished - 1986
Externally publishedYes

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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