A New Reaction Path for the C+NO→CN+O Reaction: Effect of Reagent Rotation on the Stereodynamics on the 4 A" Potential-Energy Surface
WEI Qiang**
Department of Applied Physics, Chongqing University of Technology, Chongqing 400050
Abstract ：The stereodynamics of the C+NO reaction is investigated at 0.06 eV by means of the quasi-classical trajectory method on a recent ab initio 4 A" potential energy surface (PES). The influences of rotation excitation (j =0–3) on stereodynamics are discussed. The obtained stereodynamical information is compared with the previously reported results on the 2 A' and 2 A" PESs to give a full insight into the chemical stereodynamics of the title reaction.
出版日期: 2014-12-23
:
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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