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Quantum mechanical reaction dynamics in collisions of chlorine atom with hydrogen molecule
Author(s) -
Zhao Meishan
Publication year - 1994
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19940120304
Subject(s) - chemistry , chlorine atom , hydrogen atom , quantum , potential energy surface , potential energy , hydrogen , molecule , atom (system on chip) , chlorine , quantum dynamics , hydrogen molecule , molecular dynamics , atomic physics , coupling (piping) , computational chemistry , quantum mechanics , physics , alkyl , organic chemistry , medicinal chemistry , computer science , embedded system , mechanical engineering , engineering
We report the accurate determinations of quantum mechanical state‐to‐state probabilities for reactions Cl + H 2 → HC1 + H and H' + HC1 → H'Cl + H by the generalized Newton variational principle, on the most accurate available potential energy surface. We compare the results for three versions of realistic potential energy surfaces, and to those from hyperspherical close‐coupling calculations.