Open AccessQuantum wave-packet and quasiclassical trajectory of reaction S(3P)+HD
Author(s) -
Duan Zhi-Xin,
Qiu Ming-Hui,
Yao Cui-Xia
Publication year - 2014
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.63.063402
Subject(s) - potential energy surface , ab initio , wave packet , quantum , trajectory , range (aeronautics) , physics , atomic physics , kinetic isotope effect , reaction mechanism , materials science , chemistry , quantum mechanics , deuterium , biochemistry , composite material , catalysis
In this paper, the S(3P)+HD→SD+H and SH+D reactions are studied by means of quantum wave packet (QMWP) and quasi-classical trajectory (QCT) methods on a new ab initio 3A" potential energy surface. The reactive probabilities, integral cross sections, intra-molecular isotope parameters and product rotational alignment parameters for both reactive channels are calculated for collision energies in a range between 0.8 and 2.2 eV. The results reveal a pronounced isotopic effect. Plots of the potential energy surface and typical reactive trajectories show the evidence of an additional reaction mechanism for the SD+H product channel. This reaction mechanism, together with mass combination, can explain the isotopic effect for the title reaction.