화학공학소재연구정보센터
Chemical Physics Letters, Vol.414, No.4-6, 405-411, 2005
Coherent-states dynamics of the H++C2H2 reaction at E-Lab=30 eV: A complete electron nuclear dynamics investigation
Preliminary results of an exhaustive study of H+ + HC&3bond; CH at E-Lab = 30 eV within the electron nuclear dynamics (END) and coherent state dynamics (CSD) theories are herein presented. Current END-CSD method employs frozen Gaussian wave packets in the semiclassical limit of h -> 0 for the nuclei and a single-determinantal Thouless coherent state (CS) for the electrons. The simulated 6800 trajectories from 68 independent HC&3bond; CH target orientations provide a definite description of all the reactive processes, including H-2 formation and charge transfers. Differential and integral cross-sections are evaluated via a novel CS S-matrix formulation in conjunction with semiclassical techniques. Calculated cross-sections show a good agreement with both experimental and previous END results. (c) 2005 Elsevier B.V. All rights reserved.