Exact quantum mechanical study of kinetic isotope effects in the collinear reaction Cl + H$sub 2$ $Yields$ HCl + H. The H$sub 2$/D$sub 2$ and the H$sub 2$/T$sub 2$ isotope effects
Journal Article
·
· J. Chem. Phys., v. 60, no. 1, pp. 133-136
OSTI ID:4310086
Exact quantum mechanical probabilities for the collinear reaction of chlorine atoms with H/sub 2/, D/sub 2/, and T/sub 2/, in their ground and fi rst vibrational excited states, were calculated for a semiempirical LEPS potential energy surface. These probabilites were used to calculate the kinetic isotope effects k/sub Cl + H/sub 2//K/sub Cl + D/sub 2// and K/sub Cl + T/sub 2/ which are compared with experimental data and with results of transition state calculations. The effect of the vibrational excitation of the hydrogen molecules on the rate of other reaction with chlorine atoms was also studied. (auth)
- Research Organization:
- Department of Isotope Research, The Weizmann Institute of Science, Rehovot, Israel
- NSA Number:
- NSA-29-023996
- OSTI ID:
- 4310086
- Journal Information:
- J. Chem. Phys., v. 60, no. 1, pp. 133-136, Journal Name: J. Chem. Phys., v. 60, no. 1, pp. 133-136; ISSN JCPSA
- Country of Publication:
- United States
- Language:
- English
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