A theoretical study of rate coefficients for the O + NO vibrational relaxation.
Quasi-classical trajectories have been integrated to study the vibrational relaxation of the O + NO(v) process as a function of the initial vibrational quantum number for T = 298 K, 1500 K, and 3000 K. Two reliable potential energy surfaces have been employed for the A' and A'' doublet states of NO2. The calculated vibrational relaxation rate constants show a nearly v-independent behavior at room temperature and a moderate increase with v for higher temperatures. Although deviating significantly from the recommended values, good agreement with recent experimental results has been obtained. The importance of multi-quantum transitions is also analyzed.
Caridade
P J S B
PJ
Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal.
Mota
V C
VC
Mohallem
J R
JR
Varandas
A J C
AJ