Theoretical study of stereodynamics for the O(D) + D2 → OD + D reaction |
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| Authors: | Chun-Yuan Hou Ya-Min Li Dan-Zhao |
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| Institution: | aDepartment of Biochemical Engineering, Anhui University of Technology and Science, Wuhu 241000, China;bEnvironmental Engineering and Chemical Department, Dalian Jiaotong University, Dalian 116023, China;cDepartment of Chemistry, School of Chemical Engineering, Dalian University of Technology, Dalian 116012, Liaoning, China |
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| Abstract: | A quasi-classical trajectory method (QCT) running on the 1A′ and 1A″ potential energy surfaces (PESs) given by Dobbyn and Knowles A.J. Dobbyn, P.J. Knowles, Mol. Phys. 91 (1997) 1107] has been employed to study the dynamical stereochemistry of the chemical reaction O(1D) + D2 → OD + D, especially the vector correlations between products and reagents. The results indicate that product rotational angular momentum j′ is not only aligned, but also oriented along the direction perpendicular to the scattering plane on both PESs, with different rotational polarization behaviors of product OD for the two PESs and for different collision energies. Calculations show that the alignment effect of products become weaker with an increase of the collision energy on the 1A′ PES but is not sensitive to the collision energy on the 1A″ PES. When the collision energy increases, the product OD mainly tends to the forward scattering on the 1A′ PES and displays a switch from the backward scattering to the forward one on the 1A″ PES. These differences are probably attributed to the different characteristics of the two PESs. |
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| Keywords: | Stereodynamics Quasi-classical trajectory Vector correlations |
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