Year: 2016
Author: Dahai Cheng, Jiuchuang Yuan, Maodu Chen
Journal of Atomic and Molecular Sciences, Vol. 7 (2016), Iss. 2 : pp. 77–86
Abstract
A theoretical investigation of the non-adiabatic dynamics processes for the reaction $Na(3s) + H_2 → NaH (X¹Σ^+) + H$ has been performed using the method of coherence switching with decay of mixing (CSDM). The integral cross sections calculated by the CSDM method are compared with the results from an adiabatic quasiclassical trajectory (QCT) calculation, which uses the same potential energy in the adiabatic representation. The product rotational polarization in non-adiabatic dynamics is presented and compared with the adiabatic results by means of the joint distributions of rotational angular momentum vectors in the scattering coordinate. It is found that the conical intersection shows significant influence on the integral cross sections of the reaction. The adiabatic effect also reduces the rotational polarization of the product NaH.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.021316.042016a
Journal of Atomic and Molecular Sciences, Vol. 7 (2016), Iss. 2 : pp. 77–86
Published online: 2016-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 10
Keywords: non-adiabatic stereodynamics polarization.