STATE-TO-STATE REACTION DYNAMICS OF THE D(H) + FO → OD(OH) + F REACTIONS ON THE LOWEST TWO TRIPLET STATES

Abstract

Quasiclassical trajectory (QCT) calculations have been performed to investigate the reaction dynamics of the title reactions at a state-to-state level. The recently developed adiabatic potential energy surfaces (PESs) of the two triplet electronic states of 13A″ and 13A′ (Gómez-Carrasco S. et al., J Chem Phys121:4605, 2004; J Chem Phys123:114310, 2005) are employed in the present QCT calculations. Product vibrational and rotational state distributions have been calculated at three collision energies of 0.5, 0.7 and 0.9 eV. The product vibrational state distributions are found to be Gaussian distributions. Both the vibrational and rotational state distributions depend clearly on the isotope substitution, electronic PESs and collision energies. The observed phenomena are probably attributed to the competition of direct and indirect reactions.