Direct calculation of thermal rate constants for the F + H{sub 2} {r_arrow} HF + F reaction
Journal Article
·
· Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory
- Univ. of California, Berkeley, CA (United States). Dept. of Chemistry
The authors present direct calculations of the thermal rate constant for the F + H{sub 2} reaction. The rate is obtained from the time integral of the flux-flux autocorrelation function, which is efficiently evaluated by taking advantage of the low rank of the half-Boltzmannized flux operator. Total rate constants are obtained from exact total angular momentum J {ne} 0 calculations and compared with approximate approaches for including nonzero J. The rate constants obtained for the F + H{sub 2} reaction on the new, highly accurate Stark-Werner potential energy surface are in good agreement with previous experimental results.
- Sponsoring Organization:
- USDOE Office of Energy Research, Washington, DC (United States); National Science Foundation, Washington, DC (United States)
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 320837
- Journal Information:
- Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Journal Name: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory Journal Issue: 47 Vol. 102; ISSN 1089-5639; ISSN JPCAFH
- Country of Publication:
- United States
- Language:
- English
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