Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
102 (1995), S. 6675-6681
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Ab initio calculations at the MP4/6–31G** level in conjunction with experimental data were used to derive an analytical potential energy function for the reaction F−+HCl→HF+Cl−. A Monte Carlo-classical trajectory method was used to estimate the thermal energy reaction rate constants at various temperatures. The results showed that the reaction efficiency decreases sharply as temperature increases. At room temperature, the calculated reaction rate constant is in excellent agreement with the experimental result. Reaction rate constants were also calculated as a function of relative translational energy at internal (vibrational and rotational) temperatures of 50, 300, and 3000 K. It was observed that the rate constant exhibits a similar relative translational energy dependence as the temperature dependence. Calculated results show no internal temperature dependence of the reaction rate constant. © 1995 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.469141
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