摘要
用内禀反应坐标(IRC)法讨论了N_2H_2的脱氢反应机理和异构化反应机理,较完整地阐述了N_2H_2在位能面上的重排和离解过程.
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 SCF with split-valence 4-31G basis set.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1989年第12期1238-1241,共4页
Chemical Journal of Chinese Universities
关键词
N2H2
脱氢
异构化
重排
离解
Dehydrogenation, Isomerization, Rearrangement and dissociation processes
