Quasiclassical trajectory calculation of the B ++H 2→BH ++H reaction

Abstract

Quasiclassical trajectory calculations were done for the lowest triplet potential energy surface of the reaction B ++H 2→BH ++H. The analytical form of the surface is based on ab initio points fitted by an extended LEPS function with modification for intersection of the two surfaces. The angular and translational energy distributions calculated are compared with the results of crossed molecular beam experiments. Vibrational and rotational excitation of BH + molecules, reaction cross sections, and mean lifetimes of collision complex BH 2 + are discussed as well.