Direct dynamics investigation of the reaction S (3P)+ CH4→ CH3+ SH (2Π)
Geometries, frequencies, and energies of the hydrogen abstraction reaction S (3 P)+ CH 4
were computed using DFT methods, coupled-cluster theory, various basis sets, and an
extrapolation scheme to assess the complete basis set limit (CBS) energies. The M05-
2X/MG3S approach gives values of the classical barrier height (28.3 kcal mol− 1) and
reaction energy (23.9 kcal mol− 1) in good agreement with the CCSD (T)/CBS D–Q results,
ie, 30.2 and 24.7 cal mol− 1, respectively. At the range of 1140–1480 K, the VTST thermal …
were computed using DFT methods, coupled-cluster theory, various basis sets, and an
extrapolation scheme to assess the complete basis set limit (CBS) energies. The M05-
2X/MG3S approach gives values of the classical barrier height (28.3 kcal mol− 1) and
reaction energy (23.9 kcal mol− 1) in good agreement with the CCSD (T)/CBS D–Q results,
ie, 30.2 and 24.7 cal mol− 1, respectively. At the range of 1140–1480 K, the VTST thermal …
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