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Effect of reagent vibrational excitation on stereodynamical properties of N(4S)+H2→NH+H reaction
GUO Ya-hui, LU Bin, ZHANG Feng-yun, SHU Shi-shuang, MA Hong-zhang
(College of Science in China University of Petroleum, Qingdao 266580, China)
Abstract:
The effect of reagent vibrational excitation on the stereodynamical properties of N(4S)+H2→NH+H reaction was investigated by quasi-classical trajectory (QCT) method on the highly accurate 4A" double many-body expansion (DMBE) potential energy surface (PES). And the reaction probability and the reaction cross-section were also studied. The results show that the alignment of the product rotational angular momentum j′ along the perpendicular direction to relative velocity vector k decreases with the vibrational quantum number increasing. The dihedral angle distribution function P(φr) shows the rotational angular momentum of the product and has relatively strong orientation effect, which decreases with initial vibrational quantum number increasing. The vibrational excitation of the reagent has a considerable influence on the stereodynamical properties of alignment effect and orientation effect of product rotational angular momentum.
Key words:  molecular reaction dynamics  quasi-classical trajectory method  vector correlation  vibrational quantum number