H-+ H2非反应散射的时变波包研究

S. Akpinar, S. Surucu
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引用次数: 0

摘要

在最近报道的系统势能面上,对H-+ h2non - reactive scattering进行了时间相关的波包计算,并对弹性和非弹性概率进行了求和。计算了总角动量J≥35的总概率,得到了碰撞能量在0.20 ~ 1.42 eV范围内的收敛积分截面。从初始态(υ = 0, j = 0)的波包跃迁概率出发,采用j -移位法和j > 0的均匀j -移位法计算了积分截面和速率常数。
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Time Dependent Wave Packet Study of the H-+ H2 Nonreactive Scattering
Time dependent wave packet calculations have been performed for the H-+ H2nonreactive scattering, summed of elastic and inelastic probabilities, on the recent reported potential energy surface of the systems. The total probabilities for total angular momentum J up to 35 have been calculated to get the converged integral cross sections over collision energy range of 0.20 - 1.42 eV. Integral cross-sections and rate constants have been calculated from the wave packet transition probabilities for the initial states (υ = 0, j = 0) by means of J-shifting method and uniform J-shifting method for J > 0.
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