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Citation: ZHOU Jian-Hua, MA Wan-Yong, JIANG Hai-Hui, ZHANG Ji-Ming, WANG Shao-Kun, GU Yue-Shu. QCT Calculation Study of Collisional Energy Transfer of Highly Vibrationally Excited Pyrazine[J]. Acta Physico-Chimica Sinica, ;2005, 21(04): 388-391. doi: 10.3866/PKU.WHXB20050409 shu

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

1.
Department of Chemical Engineering, Shandong Institute of Light Industry, Jinan 250100; School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100

Received Date: 14 September 2004
Available Online: 15 April 2005

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.
- Pyrazine; Highly vibrationally excited state; Collisional energy transfer; QCT calculation; Energy transfer mechanism
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