Theoretical study of the dynamics of the reaction C(³P)+CH(X²Π)

Abstract

A theoretical study of the dynamics of the reaction C() + CH() using the quasi-classical trajectory (QCT) method has been performed based on the double many-body expansion (DMBE) potential energy surface (PES) [Phys. Chem. Chem. Phys. 2, 1693 (2000)]. The integral cross section, as well as the product rotational alignment factor ⟨p ₂(j′ · k)⟩ and four polarization-dependent differential cross sections (PDDCSs), i.e. and were studied. Furthermore, the distribution of the dihedral angle and the distribution of the angle between k and j′ are discussed. The angular distribution of the product rotational vector was also calculated.

Keywords:

• quasi-classical trajectory
• stereodynamics
• vector correlation
• rotational polarization
• cross section

Acknowledgements

We greatly acknowledge support from the National Natural Science Foundation of China under grant No. 20703061 and we also thank Professor K.L. Han for providing the Stereodynamics QCT code.