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.
|Journal||Theoretical Chemistry Accounts|
|Publication status||Published - 1 Jul 2002|
- CH + OH reaction 4
- Kinetic isotope effects
- Multicoefficient correlation methods
- Reoriented dividing surface algorithm
- Variational transition state theory rate constants