A theoretical study of vibrational mode coupling in H5O +                         2

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

doi:10.1063/1.1603220

A theoretical study of vibrational mode coupling in H₅O ⁺ ₂

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

Chemistry

Research output: Contribution to journal › Article › peer-review

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 language	English (US)
Pages (from-to)	6571-6580
Number of pages	10
Journal	Journal of Chemical Physics
Volume	119
Issue number	13
DOIs	https://doi.org/10.1063/1.1603220
State	Published - Oct 1 2003

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.1603220

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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.",

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A theoretical study of vibrational mode coupling in H₅O ⁺ ₂

Abstract

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