THEORETICAL STUDY OF STEREODYNAMICS AND ISOTOPIC EFFECTS FOR THE REACTION C(3P) + OD(X2Π) → CO(X1Σ+) + D(2S)

Abstract

Theoretical study on stereodynamics for the title reaction as well as its isotopic effects has been studied via QCT calculations on the ground X2A′ state of ab initio potential energy surface according to the study by Zanchet et al. Four polarization-dependent generalized differential cross-sections PDDCSs ((2π/σ) (dσ00/dωt), (2π/σ)(dσ20/dωt)), (2π/σ)(dσ22+/dωt), (2π/σ)(dσ21-/dωt), and the distributions of P(θr) and P(φr) that denotes the correlations of k-j′ and k-k′-j′ are presented in this work. Product angular distribution and rotational polarization have been analyzed at different collision energies and compared with C+OH reaction. Product angular distribution shows strong forward scattering at low collision energy and becomes more symmetric with forward and backward scattering with the increasing collision energy. The alignment and orientation of product angular momentum presents a different behavior with collision energy, the former one increases monotonically with collision energy, whereas the latter one shows first decreasing and then increasing behavior, which have been analyzed in the present paper. Product rotational polarization for C+OD is weaker than that for C+OH , which is mainly due to the mass factor and zero point energy of C+OD .