Stereo-dynamics of the reaction C + SH(D,T)(v = 0, j = 0) → H(D,T) + CS based on a recent excited state potential energy surface

Publication date: 1 May 2019Source: Computational and Theoretical Chemistry, Volume 1155Author(s): Da-Guang Yue, Lu-Lu Zhang, Juan Zhao, Yu-Zhi Song, Qing-Tian MengAbstractThe isotopic substitution effect on title reactions based on a recently developed potential energy surface of the HCS(A2A″) is studied by the quasi-classical trajectory method. The total integral cross sections (ICSs) and rate constant are presented for C + SH(D,T) → H(D,T) + CS reactions, while the vibrational state resolved ICSs, differential cross sections(DCSs), as well as two angle distribution functions P(θr), P(Φr) of products at different collision energies are also investigated. At high collision energies, the DCS for C + SH → H + CS reaction has obvious backward scattering characteristic, while for other two reactions the forward scattering feature is displayed. The distribution P(θr) of products is symmetric for all the reactions, but molecular orientation of the products becomes weaker when the mass of reactants gets greater. By analyzing P(Φr), the isotopic substitution dependence of the orientation and alignment for product molecules are also found. This kind of stereo-dynamics provides the foundation for manipulating chemical reactions.Graphical abstract

Source: Computational and Theoretical Chemistry - March 30, 2019 Category: Chemistry Source Type: research