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利用含时量子波包动力学理论在HLi_2基态势能面上研究了H+Li_2→LiH+Li反应的动力学性质.计算得到了体系在0-0.4eV范围内J=0不同振动量子数(v=0,1,2,3),v=0不同转动量子数(J=0,5,10,15)下的反应概率、积分反应截面和热速率常数,在此基础上讨论了释能反应的反应阈能随总角动量量子数的变化规律以及振动量子数对反应概率的影响等问题.研究发现,随着转动量子数的增大,反应阈能也在逐渐增大;然而随着振动量子数的增大,由于反应为释能反应,反应发生的概率却在逐渐减小.分析了碰撞能对积分散射截面的影响以及温度对反应速率常数影响的规律.
The dynamical properties of H + Li_2 → LiH + Li reaction on the ground state potential energy surface of HLi_2 were studied by using the time-dependent quantum wave packet dynamics theory. The kinetic properties of H + Li_2 → LiH + Li reaction in the range of 0-0.4eV were calculated. = 0, 1, 2, 3), v = 0, the reaction probability, the integral reaction cross section and the thermal rate constant under different rotation quantum numbers (J = 0,5,10,15) The variation of the reaction threshold with the total angular momentum quantum number and the influence of the vibrational quantum number on the reaction probability are studied.The results show that the reaction threshold energy increases with the increase of the rotation quantum number, Since the reaction is an energy-release reaction, the probability of the reaction decreases but the influence of the collision energy on the cross-section of the integral scattering and the effect of temperature on the reaction rate constant are analyzed.