Dissociation and IVR pathways for the CF3H(H2O)3 cluster

Janice Tardiff, Ralph M. Deal, William L. Hase, Da hong Lu

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1 Scopus citations

Abstract

Classical trajectory simulations are used to study the intramolecular dynamics of isolated CF3H and the CF3H(H2O)3 cluster, by either exciting the CH stretch local mode to the n=6 level or by adding an equivalent amount of energy to an OH stretch normal mode. Energy transfer from the CH local mode is statistically the same for CF3H(H2O)3 as for isolated CF3H, and agrees with previous experimental studies. Clusters excited with 6 quanta in the CH local mode are remarkably stable. Though the CF3H-(H2O)3 intermolecular potential is only 1.5 kcal/mol, only 1 of 26 clusters excited with 6 quanta in the CH local mode dissociate within 10 ps. The absorption linewidth for the CH local mode in CF3H(H2O)3 is related to IVR within CF3H and not to the unimolecular lifetime of the cluster. When an OH stretch normal mode of the cluster is excited, energy transfer to CF3H is negligible and nearly one half of the clusters dissociate within 10 ps.

Original languageEnglish
Pages (from-to)335-354
Number of pages20
JournalJournal of Cluster Science
Volume1
Issue number4
DOIs
StatePublished - Dec 1990

Keywords

  • CFH(HO)
  • cluster dynamics

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