Non-adiabatic dynamics studies of the C+(2P1/2, 3/2) + H2 reaction: Based on global diabatic potential energy surfaces of CH2.

ABSTRACT

Global diabatic potential energy surfaces (PESs) of CH2+ are constructed using the neural network method with a specific function based on 18 213 ab initio points. The multi-reference configuration interaction method with the aug-cc-pVQZ basis set is adopted to perform the ab initio calculations. The topographical properties of the diabatic PESs are examined in detail. In general, the diabatic PESs provide an accurate quasi-diabatic representation. To validate the diabatic PESs, the dynamics studies of the C+(2P1/2, 3/2) + H2 (v0 = 0, j0 = 0) → H + CH+(X1Σ+) reaction are performed using the time-dependent wave packet method. The reaction probabilities, integral cross sections, differential cross sections, and rate constants are calculated and compared with the experimental and theoretical results. Non-adiabatic dynamics results are in good agreement with experimental data. In addition, the non-adiabatic effect in the C+(2P1/2, 3/2) + H2 reaction is significant due to the non-adiabatic results being obviously larger than adiabatic values. The reasonable non-adiabatic dynamics results indicate that present diabatic PESs can be recommended for any type of dynamics study.