Theoretical study of dynamical properties on reaction path in molecular internal coordinates

The dynamical properties on reaction path (IRC) in internal coordinates have been obtained, which in. clude ω_K (frequencies orthogonal to IRC), L_K (vibrational modes), B_(KF) (coupling constants between the IRC and vibra tions orthogonal to it), B_(KL) (coupling constants between every two vibrations orthogonal to IRC). A set of theory of teac. tion path in molecular internal coordinates has been also constructed. The dynamical properties, including ω_K, B_(KF) B_(KL) of the reaction H~1O~2H~3 H~4→H~1O~2 H~3H~4 have been calculated, which explicitly explain the interaction, chang ing trend and contribution of each chemical bond (including bond angle) in the reaction.

Theoretical study of dynamical properties on reaction path in molecular internal coordinates

The dynamical properties on reaction path (IRC) in internal coordinates have been obtained, which includeωK(frequencies orthogonal to IRC), L_K(vibrational modes),BKF(coupling constants between the IRC and vibrations orthogonal to it), B_KL, (coupling constants between every two vibrations orthogonal to IRC). A set of theory of reaction path in molecular intemal coordinates has been also constructed. The dynamical properties, includingωK,BKF,BKL of the reaction H¹O²H³+H⁴→H¹O²+H³H⁴ have been calculated, which explicitly explain the interaction, changing trend and contribution of each chemical bond (including bond angle) in the reaction. Project supported by the National Natural Science Foundation of China (Grant No.29773007)