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

The dynamical properties on reaction path (IRC) in internal coordinates hav e been obtained, which include omega(K)(frequencies orthogonal to IRC), L(K )(()vibrational modes), B-KF(coupling constants between the IRC and vibrati ons orthogonal to it), B-KL(coupling constants between every two vibrations orthogonal to IRC). A set of theory of reaction path in molecular internal coordinates has been also constructed. The dynamical properties, including omega(K), B-KF, B-KL of the reaction H-1 (OH3)-H-2 + H-4-->(HO2)-O-1 + (HH 4)-H-3 have been calculated, which explicitly explain the interaction, chan ging trend and contribution of each chemical bond (including bond angle) in the reaction.