高振动激发态吡嗪碰撞传能的QCT计算研究  

QCT Calculation Study of Collisional Energy Transfer of Highly Vibrationally Excited Pyrazine

作　　者：周建华[1] 马万勇[1] 姜海辉[1] 张纪明[1] 王少坤[2] 顾月姝[2] 

机构地区：[1]山东轻工业学院化工系,济南250100 [2]山东大学化学与化工学院,济南250100

出　　处：《物理化学学报》2005年第4期388-391,共4页Acta Physico-Chimica Sinica

基　　金：山东省自然科学基金(Q2002B03;Y2003B03)资助项目~~

摘　　要：用准经典轨线(QCT)方法计算了高振动激发态吡嗪(C4N2H4)与N2、O2、NH3、基态吡嗪之间的碰撞传能.C4N2H4通过计算发现,高振动激发态C4N2H4与N2、O2碰撞发生的主要是V鄄V传能,与NH3碰撞发生的主要是V鄄R传能,与基态C4N2H4碰撞发生的主要是V鄄V(R)传能.通过比较高振动激发态C4N2H4、C6F6、C6H6与其基态分子的碰撞传能,发现此类碰撞传能中,若分子的对称性高,则V鄄V传能更容易实现.Quasiclassical trajectory calculations (QCT) of the energy transfer between highly vibrationally excited pyrazine (C4N2H and N-2, O-2, NH3, and ground state C4N2H4 were performed respectively. The calculations show when colliding with N-2 and O-2 the vibrational energy of C4N2H4 transferred mainly to the vibrational contributions of N-2 and O-2, and they are V-V energy transfers. Colliding with NH3, the vibrational energy of C4N2H4 transferred mainly to the rotational contributions of NH3, and it is V-R energy transfer. Colliding with ground state C4N2H4 the energy transferred mainly to the vibrational and rotational contributions, and it is V-V (R) energy transfer. Comparing with the collision energy transfers between highly vibrationally excited C4N21T4, C6F, C6H6 and their own ground state molecules, we found that V-V energy transfer is easier if the molecule has higher symmetry.

关 键 词：吡嗪 高振动激发态 碰撞传能 QCT计算 传能机理 

分 类 号：O621.13[理学—有机化学]