The reactions CHnD4-n+OH→P CH4+OD→CH3+HOD as a test of current direct dynamics multicoefficient methods to determine variational transition state rate constants. II

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Abstract

An attempt was made to calculate the rate constants and their temperature dependence for the reactions CHnD4-n+OH→P, and for the reaction of methane with OD, by means of different multilevel electronic methods including two very recently developed multicoefficient schemes for extrapolating correlated electronic structure calculations (MCSAC and MCCM). For comparison purposes, the same rate constants were evaluated using two other multilevel extrapolation techniques, namely, the multicoefficient quadratic configuration interaction (MC-QCISD) method and the complete basis set extrapolation model for free radicals (CBS-RAD). In general, the so-called MCCM-CCSD(T)-1sc multilevel scheme provided the best results for the set of reactions studied.
Original languageEnglish
Pages (from-to)4515-4526
JournalJournal of Chemical Physics
Volume115
Issue number10
DOIs
Publication statusPublished - 8 Sep 2001

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