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

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

doi:10.1007/BF01032277

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

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

Chemistry and Biochemistry

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

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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 language	English
Pages (from-to)	335-354
Number of pages	20
Journal	Journal of Cluster Science
Volume	1
Issue number	4
DOIs	https://doi.org/10.1007/BF01032277
State	Published - Dec 1990

Keywords

CFH(HO)
cluster dynamics

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title = "Dissociation and IVR pathways for the CF3H(H2O)3 cluster",

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.",

keywords = "CFH(HO), cluster dynamics",

author = "Janice Tardiff and Deal, {Ralph M.} and Hase, {William L.} and Lu, {Da hong}",

year = "1990",

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doi = "10.1007/BF01032277",

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journal = "Journal of Cluster Science",

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T1 - Dissociation and IVR pathways for the CF3H(H2O)3 cluster

AU - Tardiff, Janice

AU - Deal, Ralph M.

AU - Hase, William L.

AU - Lu, Da hong

PY - 1990/12

Y1 - 1990/12

N2 - 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.

AB - 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.

KW - CFH(HO)

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ER -

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

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Keywords

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