Quantum mechanical thermal rate constant calculation for Cl + H2 -> ClH + H reaction based on flux-flux autocorrelation function formalism
Conference
·
OSTI ID:560360
- Univ. of California, Berkeley, CA (United States)
Recent development of direct (i.e. without first solving the state-to-state reactive scattering problem) thermal rate constant calculation based on flux-flux autocorrelation formalism is applied to calculate the rate constants for Cl + H2 -> ClH + H reaction. The key features in this method are recognition of the low rank of Boltzmannized flux operator and the use of absorbing boundary condition. We calculate thermal rate constants ranging from 200 K to 1500 K, using the J-shifting and Centrifugal Sudden approximations to include the nonzero total angular momentum. The results are compared with experiment and previous theoretical calculations.
- OSTI ID:
- 560360
- Report Number(s):
- CONF-970443--
- Country of Publication:
- United States
- Language:
- English
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