Journal of Chemical Physics, Vol.117, No.10, 4635-4638, 2002
Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(P-3)+CH4(X(1)A(1))-> OH(X-2 Pi)+CH3(X(2)A(2)(''))
A quantum dynamics study of a polyatomic combustion reaction accurately considering all its internal degrees of freedom is presented. The thermal rate constants for the O(P-3)+CH4(X (1)A(1))-->OH(X (2)Pi)+CH3(X (2)A(2)(')) reaction is calculated and compared to experimental and approximate theoretical results. Good agreement with experiment is found and the reliability of some of the approximate approaches is confirmed.