Rate constants for the CH3O + NO → CH3ONO reaction by classical trajectory and canonical variational transition state theory calculations

Abstract

AbstractClassical trajectory and canonical variational transition state theory (CVTST) calculations were performed on the CH3O + NO → CH3ONO recombination reaction for the temperature range 300–1000 K to study theoretically this reaction for the first time. The dynamics calculations employ our previously reported potential energy surface for the dissociation and elimination reactions of methyl nitrite (Martínez‐Núñez E, Vázquez SA. J. Chem. Phys. 1998; 109: 8907). In the present work this surface was conveniently modified to reproduce more accurately the experimental CH3ONO dissociation energy and to obtain more reliable rate constants for both the dissociation and the recombination reactions. The recombination rate constants calculated with this modified version of the original potential energy surface agree better with the experimental results than do the rates obtained with the original one. Copyright © 2001 John Wiley & Sons, Ltd.