TY - JOUR
T1 - Coherent-states dynamics of the H+ + C2H2 reaction at ELab = 30 eV
T2 - A complete electron nuclear dynamics investigation
AU - Morales, Jorge A.
AU - Maiti, Buddhadev
AU - Yan, Yunan
AU - Tsereteli, Kakha
AU - Laraque, Jennifer
AU - Addepalli, Srirangam
AU - Myers, Chris
N1 - Funding Information:
Mr. C. Myers was the 2003 Welch Summer Scholar. The authors thank Dr. E. Deumens and Dr. R. Cabrera-Trujillo (University of Florida) for discussions about their END results. Present calculations were done at the Texas Tech University High Performance Computer Center. This work has been partially supported by the Robert A. Welch Foundation grant D-1539 and by an award from the Research Corporation. Also, acknowledgement is made to the donors of The American Chemical Society Petroleum Research fund for partial support of this research.
PY - 2005/10/14
Y1 - 2005/10/14
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=25844448678&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2005.08.086
DO - 10.1016/j.cplett.2005.08.086
M3 - Article
AN - SCOPUS:25844448678
SN - 0009-2614
VL - 414
SP - 405
EP - 411
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -