Quantum dynamics study of D+SiD<sup>+</sup>→D<sub>2</sub>+Si<sup>+</sup> reaction

The quantum dynamics calculations have been carried out for the title reaction D+SiD⁺→D₂+Si⁺ to obtain the initial-specified （v=0, j=0）reaction probabilities, integral cross section（ICS） and rate constant on the potential energy surface（PES） of Gao，Meng and Song. A total of 110 partial waves have been calculated using Chebyshev wave packet method with full Coriolis coupling（CC） and centrifugal sudden（CS） approximation over a collision energy range of 1.0×10^-3~1.0 eV. The calculated probabilities decrease with the increasing of the collision energy except for J≤40. the calculation results show that CS approximation will lead to overestimation or underestimation of the reaction probability. The ICS decrease with the increasing of the collision energy and show an oscillatory structure due to the SiH₂⁺ well on the reaction path. The results show that neglecting of the Coriolis coupling leads to the overestimation of the cross section and rate constant. Besides, the discrepancy between the integral cross sections from the CC and CS calculations is clearly decreasing with increasing collision energy. Comparison with the corresponding results of H+CH⁺ reaction indicates that isotope substitution reaction makes the underestimation of the cross section and rate constant. The resulting integral reaction cross section displays less oscillatory structure, especially in exact quantum calculation including full Coriolis coupling effect. the kinetic isotope effect (k_H+SiH+(T) / k_D+SiD+(T)) is found to be decreasing as the temperature increasing. It can be seen that the reduced mass of reactants has a certain effect on dynamics.