Theoretical studies on ammonia oxide and its unimolecular reactions  

作　　者：HAN,Yun-Zhu ZHU,De-Zhong Department of Chemistry,Liaocheng Teachers Coilege,Liaocheng ShandongZHAO,Cheng-Da Department of Chemistry,Northeast Normal University,Changchun 

出　　处：《Chinese Journal of Chemistry》1990年第5期405-411,共2页中国化学（英文版）

基　　金：This work was supported by the National Natural Science Foundation of China.

摘　　要：The unimolccular reactions of ammonia oxide H_3NO,isomerization and dehydrogenation, are investigated by ab initio MO calculations with the 4-31G basis set.The geometries and energies of the reactant,transition states and products have been determined on the singlet potential energy sur- face.The reaction ergodography along the intrinsic reaction coordinate(IRC)for the two reactions have been performed.The vibrational frequency correlation diagram of the two reactions are analyzed along the IRC.The unimolccular reactions of ammonia oxide H_3NO,isomerization and dehydrogenation, are investigated by ab initio MO calculations with the 4-31G basis set.The geometries and energies of the reactant,transition states and products have been determined on the singlet potential energy sur- face.The reaction ergodography along the intrinsic reaction coordinate(IRC)for the two reactions have been performed.The vibrational frequency correlation diagram of the two reactions are analyzed along the IRC.

关 键 词：IRC Theoretical studies on ammonia oxide and its unimolecular reactions MODE 

分 类 号：O6[理学—化学]