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.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
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~~
关键词
吡嗪
高振动激发态
碰撞传能
QCT计算
传能机理
pyrazine
highly vibrationally excited state
collisional energy transfer
QCT calculation
energy transfer mechanism
