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Sensitivity of the H + CH3 → CH4 recombination rate constant to the shape of the CH stretching potential

✍ Scribed by Ronald J. Duchovic; William L. Hase

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
325 KB
Volume
110
Category
Article
ISSN
0009-2614

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✦ Synopsis

Using a potential-energy surface obtained in part from ab initio calculations, the H + CH3 -CH4 bimolecular rate constant at T = 300 K is determined from a Monte Carlo classical trajectory study. Representing the C-H stretching potential with n standard Morse fun&on instead ofthe ab inirio curveincreases the calculated rate constant by an order of magnitude. The cspcrinlental recombination rate constant is intermediate of the rate constants calculated with the hlorse and ab initio stretching potentials.

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