A theoretical study of vibrational mode coupling in H5O + 2

Jixin Dai, Zlatko Bačić, Xinchuan Huang, Stuart Carter, Joel M. Bowman

Research output: Contribution to journalArticlepeer-review


A study to investigate the vibrational mode coupling in the protonated water dimer was presented. It was observed that the two sets of calculations gave different results only for the fundamental of the proton asymmetric stretch, with the VCI value 24% lower than the FC 4D results. It was concluded that only the asymmetric stretch is strongly coupled to other vibrations outside the fragment subspace and its frequency cannot be calculated accurately with the 4D model.

Original languageEnglish (US)
Pages (from-to)6571-6580
Number of pages10
JournalJournal of Chemical Physics
Issue number13
StatePublished - Oct 1 2003

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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