H+LiH及其同位素替代D+LiD反应的动力学研究

doi:10.3976/j.issn.1002-4026.2019.03.014

Abstract

Abstract: Quasi-classical trajectory (QCT) method was used to study on the dynamics theory of the H + LiH → H₂ + Li and its isotopic variant D + LiD → D₂ + Li reaction based on the two ground state potential energy surfaces of LiHH system. The ground state reaction probabilities, integral cross sections, product angular distributions of P(?_r) and polarization dependent differential cross-sections are calculated. We also investigated the effect of vibrational excitation on integral reaction cross section. By comparing and analyzing the results, it was found that the Yuan-PES potential energy surface had a small potential barrier, while the Li-PES did not have a potential barrier or potential well. The integral reaction cross section based on Yuan-PES was slightly higher than that based on Li-PES. In addition, the influence of vibration excitation on the orientation and orientation characteristics of the rotational angular momentum of the product molecules and the influence of isotope substitution on it were also studied. The forward scattering tendency of the +LiH reaction was more pronounced than that of the D+LiD reaction. And the degree of forward scatter of Yuan-PES was higher. It enriched the dynamic properties of the system and had certain reference significance for the experimental research of the system in the future.

Key words: quasi-classical trajectory (QCT), collision energy, vibrational excitation, isotope effect

CLC Number:

O561

SUN Lu-yan, ZHUANG Xin LIU Xin-guo, ZHANG Qing-gang. Dynamics study for the H+LiH and its isotopic variant D+LiD reaction[J].Shandong Science, 2019, 32(3): 90-97.

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Dynamics study for the H+LiH and its isotopic variant D+LiD reaction

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