Acta Phys. -Chim. Sin. ›› 1989, Vol. 5 ›› Issue (06): 712-714.doi: 10.3866/PKU.WHXB19890613

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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.