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Exact quantum calculations on the collinear hydrogen atom transfer reaction I. Study on oscillations of the reaction probabilities of Cl + HCl
Author(s) -
Ju GuanZhi,
Chen DeZhan
Publication year - 1989
Publication title -
acta chimica sinica english edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 0256-7660
DOI - 10.1002/cjoc.19890070604
Subject(s) - chemistry , potential energy surface , hydrogen atom , diagonal , atomic physics , oscillation (cell signaling) , quantum , reaction rate , potential energy , atom (system on chip) , hydrogen , state (computer science) , quantum mechanics , molecule , physics , biochemistry , alkyl , geometry , mathematics , organic chemistry , algorithm , computer science , embedded system , catalysis
1‐D quantum calculations of reaction probabilities have been carried out for the collinear reaction Cl + HCl (v≤3)→ClH (v′≤3) + Cl using hyperspherical coordinates. An LEPS potential energy surface with a shallow well depth of −3.22 KJ/mol has been used in the calculations. The state‐to‐state reaction probabilities have been calculated. According to the results obtained we found that the diagonal (v=v′) reaction probabilities dominate over the off‐diagonal (v≠v′) reaction probabilities and the largest off‐diagonal reaction probabilities are smaller than 0.1. The reaction probabilities show oscillation as a function of energy. Dynamic resonances strengthen for the potential energy surface with a well.