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化学学报
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化学学报 ›› 1993, Vol. 51 ›› Issue (5): 470-474. 上一篇    下一篇

研究论文

态-态热力学函数及其应用 I: 双分子交换反应

蔡政亭;邓从豪   

  1. 山东大学理论化学研究室
  • 发布日期:1993-05-15

State-to-state thermodynamic functions and their applications. pt. 1: Atom-diatom exchange reactions

CAI ZHENGTING;DENG CONGHAO   

  • Published:1993-05-15

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本文把Levine的态-态热力学函数由振动-振动态推广到振转-振转态, 对A+BC(v, j)→AB(v', j')+C双分子交换反应给出了Gibbs自由能△G^o(v, j→v',j', T)和化学平均常数K(v, j→v', j', T)在谐振子-截锥转子模型下的详细计算公式, 对H+O2(v, j)→HO(v', j')+O作了数值计算, 结果与由实验归纳出的定性规律相符合。利用本文给出的公式不仅可以对化学反应过程描述得更加细致和深刻, 而且可以方便地讨论分子的振动-转动态耦合对化学反应性的影响。

关键词: 平衡常数, 热力学函数, 双分子反应, 态-态反应

The state-to-state (vibrational-rotational) thermodn. functions developed by R. D. Levine (1976) were extended to different states. The free energy function and the chem. equilibrium constant for the atom-diatom reaction (A + BC = AB + C) were derived. Numerical calcns. were made for the reaction H + O2 = HO + O. By using the free energy and equilibrium constant values, the microscopic processes of some chem. reaction can be described as well as the effect of coupling between the vibrational and rotational states of the reactant mols. on the chem. reactivity of the system.

Key words: EQUILIBRIUM CONSTANT, THERMODYNAMIC FUNCTION, BIMOLECULAR REACTION

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