Monte Carlo classical dynamical study of the Cl plus; Cl2and I plus; I2systems: Vibrational relaxation and atomhyphen;exchange reactions

摘要

The Monte Carlo quasiclassical trajectory method is used to investigate the atomhyphen;exchange reactions and the vibrational relaxation in the systems Cl plus; Cl2and I plus; I2. The Cl plus; Cl2system is examined over the temperature range 500ndash;1500deg;K and initial vibrational states ngr; equals; 0, 1, 3, 7, and 14, and the I plus; I2system is examined over the temperature range 700ndash;1500deg;K and initial vibrational levels ngr; equals; 0, 1, 7, 10, 12, and 14. London equation potentialhyphen;energy surfaces are employed; the energy barrier to linear configuration atom exchange is zero for Cl plus; Cl2and about 5.9 kcalsol;mole for I plus; I2. The rates of atom exchange for both Cl plus; Cl2and I plus; I2are calculated as a function of temperature and initial vibrational state. Vibrational relaxation rate coefficients are calculated for individual transitions ngr;rarr;ngr;prime; for both reactive and nonreactive collisions. It is found that both nonreactive collisions and atomhyphen;exchange reactions contribute to the vibrational relaxation.