物理化学学报 >> 2005, Vol. 21 >> Issue (04): 388-391.doi: 10.3866/PKU.WHXB20050409

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高振动激发态吡嗪碰撞传能的QCT计算研究

周建华; 马万勇; 姜海辉; 张纪明; 王少坤; 顾月姝   

  1. 山东轻工业学院化工系, 济南 250100； 山东大学化学与化工学院, 济南 250100
  • 收稿日期:2004-09-14 修回日期:2004-11-16 发布日期:2005-04-15
  • 通讯作者: 周建华 E-mail:zhoujh@sdili.edu.cn

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

ZHOU Jian-Hua; MA Wan-Yong; JIANG Hai-Hui; ZHANG Ji-Ming; WANG Shao-Kun; GU Yue-Shu   

  1. Department of Chemical Engineering, Shandong Institute of Light Industry, Jinan 250100; School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100
  • Received:2004-09-14 Revised:2004-11-16 Published:2005-04-15
  • Contact: ZHOU Jian-Hua E-mail:zhoujh@sdili.edu.cn

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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-V传能, 与NH3碰撞发生的主要是V-R传能, 与基态C4N2H4碰撞发生的主要是V-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-V传能更容易实现.

关键词: 吡嗪, 高振动激发态, 碰撞传能, QCT计算, 传能机理

Abstract: Quasiclassical trajectory calculations (QCT) of the energy transfer between highly vibrationally excited pyrazine (C4N2H4) and N2, O2, NH3, and ground state C4N2H4 were performed respectively. The calculations show when colliding with N2 and O2 the vibrational energy of C4N2H4 transferred mainly to the vibrational contributions of N2 and O2, 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 C4N2H4, C6F6, C6H6 and their own ground state molecules, we found that V-V energy transfer is easier if the molecule has higher symmetry.

Key words: Pyrazine, Highly vibrationally excited state, Collisional energy transfer, QCT calculation, Energy transfer mechanism