Ab initio direct dynamics trajectory simulation of C 2H 5F→C 2H 4+HF product energy partitioning

Lipeng Sun, William L. Hase

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Abstract

A MP2/6-31G* direct dynamics classical trajectory simulation, which was used to study product energy partitioning was discussed. The Rice-Ramsperger-Kassel-Marcus (RRKM) theory was assumed to be valid for the dissociation dynamics and ensembles of trajectories were also initiated at the dissociation transition state (TS) with zero-point energy in each mode. An HF bond, uncoupled from the remaining degree of freedom was formed within 10 fs. It was found that 15% of the total energy available to the products was partitioned to HF vibration, while the simulations gave a smaller amount of 8%.

Original languageEnglish
Pages (from-to)8831-8845
Number of pages15
JournalJournal of Chemical Physics
Volume121
Issue number18
DOIs
StatePublished - Nov 8 2004

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