物理化学学报 >> 1989, Vol. 5 >> Issue (06): 712-714.doi: 10.3866/PKU.WHXB19890613

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甲酰氯异构化和光解的理论研究——从头算水平上的反应热力学、动力学分析

居冠之; 陈德展; 邓从豪; 韩俊; 刘若庄   

  1. 山东大学理论化学研究室; 北京师范大学化学系
  • 收稿日期:1988-04-09 修回日期:1988-09-17 发布日期:1989-12-15
  • 通讯作者: 居冠之

THEORETICAL STUDY ON THE ISOMERIZATIONPHOTODECOMPOSITION OF FORMYL CHLORIDE——Theoretical Calculation on Chemical Equilibrium Constants and Kinetical Rate Constants at ab initio Level

Ju Guanzhi; Chen Dezhan; Deng Conghao; Han Jun; Liu Ruozhuang   

  1. Theoretical Institute; Shandong University; Jinan; Department of Chemistry; Beijing Normal University; Beijing
  • Received:1988-04-09 Revised:1988-09-17 Published:1989-12-15
  • Contact: Ju Guanzhi

Abstract: Using the equilibrium structures, energies and vibrational frequencies of formyl chloride, its transition states and products for its isomerization and photodecomposition, which had been obtained by Han and Liu, and using the kinetic computer program written by ns, we have calculated their thermodynamic functions, the changes of Gibbs functions and the equilibrium constants,the rate constants as well A factor of the titled reactions. Furthermore, the mechanism of the reactions has been analysied. Our calculated results are in good agreement with the experimental ones.
In addition, as viewed from describing chemical reactivity, the peper gives how to use the results of ab initio MO theory calculating chemical equilibrium constants and kinetic rate constants.