Abstract:

The hydrogen abstraction reacton of F atoms with C2H2 was studied by ab initio methods at UMP2/6-31 G** level with energy gradient technique. The intrinsic reaction coordinate (IRC) of the reaction was traced by numerical method. Along the IRC, the coupling constants between IRC and vibrations orthogonal to it, and the vibrational frequencies were evaluated. The theoretical rate constants were calculated by the conventional transition-state theory and variational transition-state theory with tunneling correction. They were in good agreement with experimental results.

Key words: Acetylene, Hydrogen abstraction reaction, IRC, Rate constant