Premium
The quantum dynamics of the reactions N+H 2 (HD,D 2 ) and their vibrational excitation effect
Author(s) -
Zhang Jing,
Gao Shoubao,
Song Yuzhi,
Meng Qingtian
Publication year - 2015
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24838
Subject(s) - diatomic molecule , excitation , intramolecular force , chemistry , atomic physics , intermolecular force , wave packet , quantum , potential energy surface , molecule , quantum number , physics , quantum mechanics , organic chemistry , stereochemistry
The N( 4 S)+H 2 reaction and its isotopic variants have been investigated by means of time‐dependent quantum wave packet with split operator method on the ground state 1 A ″4potential energy surface (Zhai and Han, J. Chem. Phys. 2011, 135, 104314). The reaction probabilities, integral cross sections, branching ratio of the integral cross sections, and effect of vibrational excitation of H 2 , HD, and D 2 diatomic molecules are presented and discussed. The results reveal that the intramolecular isotopic effect is greater than the intermolecular one, and that the vibrational excitation of the diatomic molecules can promote the progress of this reaction. In addition, a limited number of rigorous Coriolis coupling calculations of the integral cross sections of the N( 4 S)+H 2 reaction have been carried out. Also shown is that since the Coriolis coupling plays a small part in this accurate quantum calculation, the cheaper centrifugal sudden calculations here reported are effective for this reactive system. © 2014 Wiley Periodicals, Inc.