Quantum chemical calculation of intramolecular vibrational redistribution and vibrational energy transfer of water clusters

Y. L. Niu, R. Pang, Chaoyuan Zhu*, M. Hayashi, Y. Fujimura, S. H. Lin, Y. R. Shen

*Corresponding author for this work

Research output: Contribution to journalArticle

10 Scopus citations

Abstract

In present letter the adiabatic approximation is applied to the intramolecular vibrational redistribution (IVR) of water clusters. The isotope, blocking and cluster-size effects are investigated. This letter also examines the assumption associated with the transition state theory applied to unimolecular reactions; that is, IVR is assumed to be completed before the reaction takes place. For this purpose, we choose to study (H2O) 2H+ → H2O + H3O+, and (H2O)2 → 2H2O processes. In molecular clusters, the vibrational excitation energy transfer between different normal modes has been observed. This will also be investigated for the deuterated species of (HOD)2H+.

Original languageEnglish
Pages (from-to)153-158
Number of pages6
JournalChemical Physics Letters
Volume586
DOIs
StatePublished - 1 Jan 2013

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