Ab initio molecular orbital/Rice-Ramsperger-Kassel-Marcus theory study of multichannel rate constants for the unimolecular decomposition of benzene and the H+C 6 H 5 reaction over the ground electronic state

A. M. Mebel*, Ming-Chang Lin, D. Chakraborty, J. Park, S. H. Lin, Y. T. Lee

*Corresponding author for this work

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Abstract

All the possibilities of the interaction between H and C 6 H 5 were explored. The potential energy hypersurface (PES) encompassing these processes were computed at the G2M(cc,MP2)//B3LYP/6-31G(d,p) level of thery and the rate constants for the individual and/or directly coupled reactions were calculated with transition-state theory (TST) or RRKM theory. The results indicate that the reactions can occur by various mechanisms.

Original languageEnglish
Pages (from-to)8421-8435
Number of pages15
JournalJournal of Chemical Physics
Volume114
Issue number19
DOIs
StatePublished - 15 May 2001

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