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化学学报
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化学学报 ›› 1992, Vol. 50 ›› Issue (1): 1-4.    下一篇

研究论文

氢原子共线交换反应的动力学计算 II: 在反应势能面上Cl+HCl(ν)碰撞对的振动去激

陈德展;居冠之   

  1. 山东师范大学化学系;山东大学化学系
  • 发布日期:1992-01-15

Dynamic calculations on the collinear hydrogen atom transfer reaction II: Vibrational deexcitation of HCl(ν=1,2,3) by Cl atoms on a reactive potential energy surface

CHEN DEZHAN;JU GUANZHI   

  • Published:1992-01-15

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538

被引次数

1

本文用一维量子散射方法, 计算了氢原子交换反应Cl+HCl(ν≤3)→ClH(ν'≤3)+Cl,得到了各振动态间反应和非反应非弹性几率。结果表明反应和非反应非弹性几率均呈振荡变化。反应与非反应去激几率相差不大, 预期在Cl原子与HCl(ν=1,2,3,)碰撞去激过程中, 反应和非反应散射都是一种有效的机理; 此与Wilkins的轨迹结果相符。去激几率与始终态振动量子数密切相关, 我们归纳出公式: P~ν~ν~'≈10^ν^+^ν^'^-^2^(^ν^'^'^+^1^)P~ν~ν~'~',(ν>ν'>ν'')。与Moor的实验结果符合较好。

关键词: 计算, 反应动力学, 反应动力学, 氯, 势能, 交换反应, 氯化氢, 氢原子, 碰撞, 量子散射法

The reactive and nonreactive inelastic probabilities are calculated for the collisional deexcitation of vibrationally excited HCl (v = 1,2,3) by Cl aotms using a collinear exact quantum method. Both reactive and nonreactive inelstic collisions are equally effective in the deexcitation of HCl (v = 1,2,3) in good agreement with the results of R. L. Wilkins (1975). The corresponding probabilities Pvv1 are interrelated.

Key words: CALCULATION, REACTION KINETICS, REACTION KINETICS, CHLORINE, POTENTIAL ENERGY, EXCHANGE REACTION, HYDROGEN CHLORIDE, HYDROGEN ATOM, COLLISON

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