化学学报 ›› 2001, Vol. 59 ›› Issue (8): 1272-1276. 上一篇    下一篇

研究论文

共线量子散射方法研究D+CID体系

吴韬;沈长圣;居冠之;边文生   

  1. 南京大学配位化学国家重点实验室.南京(210008);南京大学化学系.南京 (210008);南京大学亚微观固态化学研究所;山东大学理论化学研究所.济南 (250100)
  • 发布日期:2001-08-15

Collinear quantum dynamics study of D+CID system

Wu Tao;Shen Changsheng;Ju Guanzhi;Bian Wensheng   

  1. Nanjing Univ, Coordinat Chem State Key Lab.Nanjing(210008);Nanjing Univ, Dept Chem.Nanjing(210008);Shandong Univ, Inst Theoret Chem. Jinan(250100)
  • Published:2001-08-15

用共线量子散射方法计算D+CID体系的反应几率和传能几率。发现存在很强的振荡现象。体系的碰撞中间态的寿命的计算结果为fs-ps数量级。当某一反应通道打开时,在能量阈值附近通常都伴随着一些长寿命的碰撞中间态。这一点该体系中表现很比较明显。

关键词: 共线量子散射, 传能几率, 振荡化学反应, D+CID体系, 反应几率, 碰撞, 延迟时间, 量子散射, 共线理论

The reaction probability and the T-V energy transfer probability of D+CID system on mBW2 potential energy surface (PES) were calculated using collinear quantum scattering theory. The calculated results show that there is oscillatory phenomenon. The life period of the collision -middle-state is fs-ps for D+CID system. When a reaction channel is opened, there are some longevous collision-middle-states near the threshold energy. This is very obvious for D+CID system.

Key words: OSCILLATION CHEMICAL REACTION, COLLISON, DELAY TIME, COLLINEAR THEORY

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