Test of variational transition state theory with multidimensional tunneling contributions against experimental kinetic isotope effects for the CH<inf>n</inf>D<inf>4-n</inf> + OH→P (n = 0, 4) reactions

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Abstract

Variational transition state theory including tunneling corrections (as implemented in Polyrate 8.7) and using multilevel energy calculations at the MCCM-CCSD(T)-1sc level for the CH4 + OH reaction and at the MCCM-CCSD(T)-2m level for the CD4 + OH process, reproduces very well the experimental rate constants. However, no single methodology was found that reproduces equally well the experimental rate constants for both title reactions.
Original languageEnglish
Pages (from-to)38-40
JournalTheoretical Chemistry Accounts
Volume108
DOIs
Publication statusPublished - 1 Jul 2002

Keywords

  • CH + OH reaction 4
  • Kinetic isotope effects
  • Multicoefficient correlation methods
  • Reoriented dividing surface algorithm
  • Variational transition state theory rate constants

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