| It is important to study not only its scalar properties but also its vector propertieswhen we investigate the dynamics of a chemical reaction. Scalar properties, forinstance, the reaction probability, cross section and the rate constant. Vector properties,for example, the orientation of the product angular momentum vector, the scatteringdirection of the reactants and products and so on. After understanding the aboveproperties, we can obtain much stereodynamical information of chemical reactions. Inthis work, quasi-classical trajectory (QCT) calculations have been used to study theinfluence of the collision energy, vibrational and rotational quantum numbers ofreaction F+LiHâ†'HF+Li. The AP2potential energy surface (PES) constructed byAguado et al. is employed to calculate these scalar and vector properties.Firstly, we focused on the scalar properties of the title reaction. For example, thereaction probability, reaction cross section and the product rotational alignmentsP2j ’k are also calculated. Secondly, the vector properties are calculated such asthe product angular distributions of P (r), P r and P r, r which reflect thevector correlations, and the polarization dependent different cross-sections (PDDCSs)are computed as well. The collision energy, vibrational and rotational quantum stateeffects on the stereodynamics of F+LiHâ†'HF+Li reaction are presented in a properorder. In our results,(1) The distributions of indicate that the rotational angular momentum vectorsj’ of the products were strongly aligned along the relative velocity direction k andinfluences of these three different factors show different effects.(2) The distribution of which implied preferences for the left-or right-handedproduct rotation in planes parallel to that of the scattering plane with different extent.(3) Meanwhile, four components of the PDDCSs are also demonstrated in thecentre-of-mass (CM) frame, which reflect the alignment and the orientation of thescattering of the product molecules. |
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