Open AccessEffect of vibrational quantum number on stereodynamics of reaction O+HCl→OH+Cl
Author(s) -
Xuesong Xu,
Wenqin Zhang,
Jin Kusaka,
Yin Shu-hui
Publication year - 2010
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.59.7808
Subject(s) - excited state , ab initio , quantum number , molecule , atomic physics , potential energy surface , quantum , physics , molecular physics , molecular vibration , polarization (electrochemistry) , materials science , chemistry , quantum mechanics
The stereodynamical properties of O+HCl→OH+Cl reaction are studied by using the quasi-classical trajectory (QCT) method on Peterson ab initio potential energy surface. The vibrational level and the rotational level of the reactant molecule are taken as v=0—4 and j=0 respectively. The calculation results show that the vibrational quantum number has a considerable influence on the distribution of the k-j'vector correlation. The effects of vibrational quantum number on k-k' -j' three-vector correlation and on generalized polarization dependent differential cross section are minor. The effect of initial vibrational excited state of reactant molecule on the rotational alignment of product molecule is stronger than that on the P(r) distribution of product molecule.