Stereodynamics of the O(3P) with H2 (D2) (v = 0, j = 0) reaction

Abstract

Quasi-classical trajectory theory is used to study the reaction of O(3P) with H2 (D2) based on the ground 3A″ potential energy surface (PES). The reaction cross section of the reaction O+H2→OH+H is in excellent agreement with the previous result. Vector correlations, product rotational alignment parameters ⟨P2(j′ · k)⟩ and several polarized-dependent differential cross sections are further calculated for the reaction. The product polarization distribution exhibits different characteristics that can be ascribed to different motion paths on the PES, arising from various collision energies or mass factors.