Rate constant calculations for atom-diatom reactions involving an open shell atom and a molecule in a п electronic state: Application to the C(~3P) + NO(X~2п) reaction

摘要

We present a study of the influence of the open shell nature of the reactants on the kinetics of the title reaction. We use the adiabatic capture centrifugal sudden approximation (ACCSA) method and a long-range potential made of the sum of the dipole-quadrupole, quadrupole-quadrupole, spin-orbit and dispersion contributions. This potential is calculated using the spin-orbit basis set of each reactant for the C + NO reaction and used within the ACCSA method to propose a value of the rate constant at 300 K. We compare our results with experiment and with those obtained by using the ACIOSA method. We also discuss the role played by the dispersion forces in the kinetics of this reaction.