A Global Potential Energy Surface for the <scp> CH ₂ </scp> ( <scp> 1 ¹ A </scp> ′) System and Dynamical Studies of the C( <scp> ¹ D </scp> ) +  <scp> H ₂ </scp> Reaction

ABSTRACT A global potential energy surface (PES) for the CH 2 (1 1 A′) was constructed using neural network method based on high‐level ab initio points. The topographic features of the PES were discussed and compared with available theoretical and experimental values. The results indicate that the present PES is accurate and reliable. To further clarify the reality of the PES, the dynamics calculations of the C( 1 D) + H 2 → H + CH(X 2 Π) reaction were performed using time‐dependent wave packet method. Some meaningful dynamic results including reaction probability, integral cross section, differential cross section, and rate constant were calculated and compared with previous theoretical and experimental values. The reasonable dynamics results indicate that the present PES can be used to perform any kind of dynamics studies.