Theoretical Calculation of Vector Correlations of the Reaction D' (2 S)+DS(X1 Σ+ )→ S(1 D)+D2
WEI Qiang**
Department of Applied Physics, Chongqing University of Technology, Chongqing 400050
Abstract ：The vector correlations in the title reaction at collision energies of 0.4–1.6 eV are studied by using the quasi-classical trajectory method on an accurate 1 A' potential energy surface (PES) to gain insight into the alignment and the orientation of the product molecules. The calculated results are compared with those on 3 A" PES and different properties of vector correlations have been found. The influences of the PES and the collision energy on the product vector correlations as well as the reaction mechanism are discussed. The results demonstrate that the deep potential well and the collision energy display large effect on the product vector correlations. The title reaction occurring on 1 A' PES is dominantly controlled by indirect insertion mechanism.
收稿日期: 2013-04-24
出版日期: 2013-11-21
:
31.15.ap
(Polarizabilities and other atomic and molecular properties)
31.15.at
(Molecule transport characteristics; molecular dynamics; electronic structure of polymers)
34.50.Lf
(Chemical reactions)
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2013, Vol. 30 
