STEREODYNAMICS, MASS EFFECT AND DOCKING FROM O(3P) + HD → OH + D AT Ecol = 0.4–1.0eV AND O(3P) + HD → OD + H AT Ecol = 0.5–1.0eV

Abstract

Quasiclassical Trajectory (QCT) calculation for O(3P) + HD → OH + D and O(3P) + HD → OD + H at E col = 0.4–1.0 eV and 0.5–1.0 eV, respectively, on the lowest PES 1 3A″ of Kuppermann et al. has been done. Distribution p(ϑr) of azimuthal angles between the relative velocity k of the reactants and rotational angular momentum vector j′ of either OH or OD , p(φr) of polar as well as dihedral angles correlating k - k′ -j′, p(ϑr, φr), and PDDCS dependent upon the scattering angle ϑt of either OH , or OD between k and k′ of the reactants and products, respectively, are presented and discussed. The stereodynamics and isotopic mass effects at the smallest possible collision energies 0.4 eV and 0.5 eV for OH and OD , respectively, are significantly different. The significant mass effect with quotient 1/2 of H/D, at the corresponding collision threshold may be applied for the investigation of docking mechanism, drug modification and delivery.