Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 117, Issue 4, Pages 1479-1481Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1485063
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Variational transition state theory with multidimensional tunneling contributions (VTST/MT) is tested against quantum mechanical rate constants for the reaction H+CH4-->H-2+CH3 at temperatures up to 1000 K. The VTST/MT method can be and has been applied to many reactions that cannot be treated by rigorous quantum dynamics methods. Studying the accuracy of VTST/MT by comparison with accurate quantal results that are becoming available for systems of increasing size is important for validating the theory. In the present study, covering a factor of five in temperature, the VTST/MT method is found to have a mean deviation from accurate quantal rate constants for a six-body reaction of only 13% and maximum deviation of only 23%. (C) 2002 American Institute of Physics.
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