Acta Phys. -Chim. Sin. ›› 2005, Vol. 21 ›› Issue (04): 388-391.doi: 10.3866/PKU.WHXB20050409

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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

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