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Comparison of semi-classical, exact quantum, and quasi-classical reactive transition probabilities for the collinear H + H2 reaction

โœ Scribed by J.M. Bowman; Aron Kuppermann

Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
421 KB
Volume
19
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

The classical (CSC), prirnitive (PSC), md uniform (USC) semi-Jassical expressions for reactive transition probabilities of Miller and co-workers have been used to obtain reaction probabilities for the collinear H + Hz exchange reaction. Comparisons with exact quantum results for the 0 4 0 transition reveal that these semi-classical approximations are not very good, especially the CSC and PSC ones. The USC resL:lts are better, but the quasi-classical trajectcry resu!ts give in average a mole accurate description. For this transition, the extra effort required in going from the quasiclassical to the sc~~&~sicai probabilities did not produce an improvement in the results. For the O-1 reactive transition the' USC calculations are I:-. fairly good qualitative ngrcrmen t with the exact quantum results except for an up ward shift of 0.08 eY in the effective threshold cncrgy. They are somewhat better than the microscopically reversed quasi-classical ones.

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