CH_2NH_2^+——CHNH^++H_2反应过渡态振动光谱研究  

Study on Vibrational Spectra of the Transition States of Reaction

作　　者：乔光[1] 孔祥和[2] 李宾中[1] 

机构地区：[1]西华师范大学物理与电子信息学院,四川省南充市637002 [2]曲阜师范大学物理工程学院,山东省曲阜市273165

出　　处：《光谱实验室》2007年第2期271-273,共3页Chinese Journal of Spectroscopy Laboratory

摘　　要：本文利用Gaussian-03计算程序,分别采用B3LYP/6-31G(d)和MP2/6-311+G(d,p)对CH2NH+2——CHNH++H2反应进行了过渡态计算,并用相应的IRC计算进行了确认。对两个过渡态结构及能量大小简单比较后,计算了它们的振动光谱,发现虚频所对应的振动模式有利于过渡态脱氢而生成产物,其他的振动频率和振动模式有一定的差异。Using Gaussian-03 procedure, CH2NH2^＋ CHNH＋ ＋H2 at B3LYP/6-31G（d） we searched the transition states of reaction and MP2/6-311 ＋ G （d, p） levels. IRC calculations also verified that the two transition states were actually connected with the reactant and products. By frequency calculations, we studied the vibrational spectra of two transition states. The result shows that the vibration relates with imaginary frequency were contributed to the form of the product. Other vibrational frequencies and vibrational models of two structures were some different.

关 键 词：Gaussian-03 过渡态 振动光谱 虚频 

分 类 号：O561.3[理学—原子与分子物理]