Coherent-states dynamics of the H+ + C2H2 reaction at ELab = 30 eV: A complete electron nuclear dynamics investigation

Jorge A. Morales, Buddhadev Maiti, Yunan Yan, Kakha Tsereteli, Jennifer Laraque, Srirangam Addepalli, Chris Myers

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Abstract

Preliminary results of an exhaustive study of H+ + HCCH at ELab = 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 HCCH target orientations provide a definite description of all the reactive processes, including H2 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.

Original languageEnglish
Pages (from-to)405-411
Number of pages7
JournalChemical Physics Letters
Volume414
Issue number4-6
DOIs
StatePublished - Oct 14 2005

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