Application of semirigid vibrating rotor target model to reaction of H+CH4-> CH3+H-2

The SVRT (semirigid vibrating rotor target) model is applied to study the r eaction of H+CH4--> CH3+H-2 using time-dependent wave packet (TDWP) method. Applying the basic SVRT model, reliable quantum dynamics calculation for a ny atom-polyatom reaction can be carried out in four mathematical dimension s (4D) only. In the current study, reaction probability, cross-section, and rate constant are calculated for the title reaction from the ground state of the reagent. The energy dependence of the calculated reaction probabilit y shows oscillatory structures, similar to those observed in the H+H-2 reac tion. Those structures are generally associated with broad dynamical resona nces and are washed out in the energy dependence of integral cross-sections due to summation over partial waves. Our calculated rate constant is in go od agreement with experimental measurement. The present results demonstrate that the SVRT model for atom-polyatomic reaction provides a practical and accurate approach for studying chemical reactions involving polyatomic mole cules. (C) 2000 American Institute of Physics. [S0021-9606(00)01429-X].