کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9582194 | 1505183 | 2005 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Coherent-states dynamics of the H+ + C2H2 reaction at ELab = 30 eV: A complete electron nuclear dynamics investigation
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
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 â â 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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 414, Issues 4â6, 14 October 2005, Pages 405-411
Journal: Chemical Physics Letters - Volume 414, Issues 4â6, 14 October 2005, Pages 405-411
نویسندگان
Jorge A. Morales, Buddhadev Maiti, Yunan Yan, Kakha Tsereteli, Jennifer Laraque, Srirangam Addepalli, Chris Myers,