Stereodynamics study of the C( 3P) + OH(X 2Π) → CO(X 1Σ +) + H( 2S) reaction using a quasiclassical trajectory method

Abstract

Quasiclassical trajectory (QCT) calculations have been performed to study the stereodynamics of the reaction C( 3P) + OH(X 2Π) → CO(X 1Σ +) + H( 2S) using a recent ab initio potential energy surface on the ground electronic state X 2A′ of COH. The cross section and reaction probability are calculated and found to be consistent with the quantum mechanical (QM) results for collision energy above 1 kcal/mol. The product rotational polarization is investigated over a wide range of collision energy (1–46 kcal/mol) and on the rovibration state of OH( v = 0–2, j = 0–10). It is found that the product rotational polarizations on different initial conditions ( E col = 1–46 kcal/mol, v = 0–2, j = 0–10) are qualitatively similar with the product rotational angular momentum mainly aligned perpendicular to the reaction plane. However, the degree of polarization is significantly changed in quantity under different initial conditions. This phenomenon is discussed in detail in this paper. We also carefully analyzed the alignment parameter 〈 P 2( j ′ ⋅ k)〉, the disposal of total angular momentum and the reaction mechanism to explain the polarization behavior of the product rotational angular momentum.