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Semi-empirical potential energy surfaces for the reactions H + HCl → H2 + Cl and H' + HCl → H' Cl + H

✍ Scribed by I. Last; M. Bear

Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
437 KB
Volume
73
Category
Article
ISSN
0009-2614

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✦ Synopsis

The H + HCI potential surfaces for both reaction LhJnnel.S are calculated by a modlied dlatormcs-m-molecules method mcludmg three-center molecular Integrals Usmg the same adjustable parameters as for the FH2 system, we obtam barner heights of 5.2 kcal/mole (abstractlon) and J 4.2 kcal/moIe (exchange). Changmg one adjustable parameter only and fitting the expenmental afference between the activation energes of the two reaction channels, we obtain 4.9 and 3.9 kcal/mole respectwely for the abstraction and exchange barrier heights.

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