On a Classical Trajectory Study of Energy Transfer in Some Atom-Diatomic Molecule Systems

Abstract

Atom-diatomic molecule energy transfer has been studied using classical trajectories. The main objective was to evaluate the effects of initial vibrational, rotational, and translational energy on energy transfer so that some understanding of the dynamical mechanism of energy transfer in these systems could be obtained. The four collision systems studied are H2+I, H2+Cl, HCl+H, and HCl+Cl. The initial states of these three-dimensional trajectories were chosen in accordance with quantum rules. The potential-energy surfaces employed in the calculation were of the semiempirical VB formalism. The H-atom exchange reaction Cl′ + HCl′′ → HCl′ + Cl′′ was shown to be a contributor in the relaxation of vibrationally excited HCl molecules.