Dissociation and IVR pathways for the CF3H(H2O)3 cluster |
| |
| Authors: | Janice Tardiff Ralph M. Deal William L. Hase Da-hong Lu |
| |
| Affiliation: | (1) Department of Chemistry, Kalamazoo College, 49007 Kalamazoo, Michigan;(2) Department of Chemistry, Wayne State University, 48202 Detroit, Michigan;(3) Department of Chemistry and Supercomputer Institute, University of Minnesota, 55455-0431 Minneapolis, Minnesota |
| |
| 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 then=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: | CF3H(H2O) cluster dynamics |
| 本文献已被 SpringerLink 等数据库收录！ |
|
