Monte Carlo classical dynamical study of the Cl + Cl2 and I + I2 systems: Vibrational relaxation and atom-exchange reactions
10.1063/1.1680939
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

The Monte Carlo quasiclassical trajectory method is used to investigate the atom-exchange reactions and the vibrational relaxation in the systems Cl + Cl2 and I + I2. The Cl + Cl2 system is examined over the temperature range 500–1500°K and initial vibrational states ν = 0, 1, 3, 7, and 14, and the I + I2 system is examined over the temperature range 700–1500°K and initial vibrational levels ν = 0, 1, 7, 10, 12, and 14. London equation potential-energy surfaces are employed; the energy barrier to linear configuration atom exchange is zero for Cl + Cl2 and about 5.9 kcal/mole for I + I2. The rates of atom exchange for both Cl + Cl2 and I + I2 are calculated as a function of temperature and initial vibrational state. Vibrational relaxation rate coefficients are calculated for individual transitions ν→ν′ for both reactive and nonreactive collisions. It is found that both nonreactive collisions and atom-exchange reactions contribute to the vibrational relaxation.

Bibliography

Thompson, D. L. (1974). Monte Carlo classical dynamical study of the Cl + Cl2 and I + I2 systems: Vibrational relaxation and atom-exchange reactions. The Journal of Chemical Physics, 60(11), 4557–4567.

Authors 1
  1. Donald L. Thompson (first)
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Dates
Type When
Created 21 years, 6 months ago (Feb. 6, 2004, 4:10 p.m.)
Deposited 1 year, 6 months ago (Feb. 9, 2024, 7:35 a.m.)
Indexed 1 year, 6 months ago (Feb. 10, 2024, 10:22 a.m.)
Issued 51 years, 3 months ago (June 1, 1974)
Published 51 years, 3 months ago (June 1, 1974)
Published Print 51 years, 3 months ago (June 1, 1974)
Funders 0

None

@article{Thompson_1974, title={Monte Carlo classical dynamical study of the Cl + Cl2 and I + I2 systems: Vibrational relaxation and atom-exchange reactions}, volume={60}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1680939}, DOI={10.1063/1.1680939}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Thompson, Donald L.}, year={1974}, month=jun, pages={4557–4567} }