화학공학소재연구정보센터
Journal of Chemical Physics, Vol.117, No.12, 5642-5646, 2002
Time-dependent quantum wave packet study of the H+DCN -> HD+CN reaction
Time-dependent wave packet calculation for the reaction H+DCN-->HD+CN is carried out using the semirigid vibrating rotor target model [J. Z. H. Zhang, J. Chem. Phys. 111, 3929 (1999)] on the TSH3 potential energy surface [J. Chem. Phys. 105, 558 (1996)]. Reaction probabilities are calculated from various initial rovibrational states of the reagent. Reaction cross sections and rate constants are calculated and are compared with the previous results for the isotopic reaction H+HCN on the same potential energy surface.