CJCU

Chem. J. Chinese Universities ›› 1987, Vol. 8 ›› Issue (1): 70.

• Articles • Previous Articles     Next Articles

IRC Approch to Isomerization of Thioformaldehyde

Li Xuekui1, Li Zhesheng1, Sun Chiachung1, Zhao Chengda2, Xia Xinfu2   

  1. 1. Institute of Theoretical Chemistry, Jilin University, Changchun;
    2. Department of Chemistry, Northeast Normal University, Changchun
  • Received:1985-10-05 Online:1987-01-24 Published:1987-01-24

PDF (PC)

Abstract: Isomerization (H2CS→HCSH) of . thioformaldchydc is studied by means ofintrinsic reaction coordinate (IRC) method. The thecrctical results of transitionstate and the normal coordinates are presented. The geometry optimization of the reactant, the transition state and the tracing of IRC have been performed by using the energy-gradient method with the split-valence 4-31G basis set. The results are obtained in agreement with the experimental data.

TrendMD: