Time-dependent wave packet study for D+DCN reaction with SVRT model

摘要

Time-dependent wave packet calculation for the D + DCN reaction is carried out employing TSH3 potential energy surface [M.A. terHorst.. G.C. schatz, L.B. Harting, J. Chem. Phys. 105 (1996) 558] with the semirigid vibrating rotor target (SVRT) model [J.Z.H. Zhang, J. Chem. Phys. 111 (1999) 3929]. We calculated the total reaction probabilities from the initial ground ro-vibrational state for various values of total angular momentum J. The reaction cross sections and rate constants are also calculated and compared with the previous results for the isotopic reaction H + HCN on the same potential energy surface. (c) 2005 Elsevier B.V. All rights reserved.