A theoretical study of vibrational mode coupling in H5O + 2

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

Research output: Contribution to journalArticle

Abstract

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
Volume119
Issue number13
DOIs
StatePublished - Oct 1 2003

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Dimers
coupled modes
Protons
vibration mode
dimers
fragments
vibration
protons
Water
water

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

A theoretical study of vibrational mode coupling in H5O + 2 . / Dai, Jixin; Bacic, Zlatko; Huang, Xinchuan; Carter, Stuart; Bowman, Joel M.

In: Journal of Chemical Physics, Vol. 119, No. 13, 01.10.2003, p. 6571-6580.

Research output: Contribution to journalArticle

Dai, Jixin ; Bacic, Zlatko ; Huang, Xinchuan ; Carter, Stuart ; Bowman, Joel M. / A theoretical study of vibrational mode coupling in H5O + 2 . In: Journal of Chemical Physics. 2003 ; Vol. 119, No. 13. pp. 6571-6580.
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