Chem. J. Chinese Universities ›› 1989, Vol. 10 ›› Issue (12): 1238.

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IRC Approach to Dehydrogenation and Isomerization of N2H2

Li Xuekui, Sun Chiachung   

  1. Institute of Theoretical Chemistry, Jilin University, Changchun
  • Received:1988-03-21 Online:1989-12-24 Published:1989-12-24

Abstract: Dehydrogenation and isomerization of N2H2 were studied by means of intrinsic reaction coordinate (IRC) method.Rearrangement and dissociation processes on H2H2 potential energy surface are presented.Equilibrium and transition state geometries have been located by using ab initio SCFwith split-valence 4-31Gbasis set.

Key words: Dehydrogenation, Isomerization, Rearrangement and dissociation processes

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