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化学学报
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化学学报 ›› 2001, Vol. 59 ›› Issue (11): 1919-1924. 上一篇    下一篇

研究论文

辛准经典轨迹法研究Cl+H2反应

沈长圣;吴韬;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);南京大学化学系亚微观固态化学研究所;山东大学晶体材料国家重点实 验室;山东大学理论化学研究所.济南(250100)
  • 发布日期:2001-11-15

Cl+H2 reaction dynamics from quasiclassical trajectory calculation using symplectic algorithm

Shen Changsheng;Wu Tao;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:2001-11-15

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481

被引次数

1

用辛准经典轨迹法模拟了Cl+H2反应在mBW2势能面上的动力学行为。研究了各种初始条件下的反应碰撞截面，产物的能量分配，角度分布和态分布。另外，我们还比较了反应物的三种能量形式(平动能，转动能和振动能)对反庆的有效性。

关键词: 经典轨迹, 氯, 氢, 辛算法, 势能面, 反应碰撞截面, 态分布

The reaction cross sections, the product energy partitioning, angular distribution, and the product internal state distribution for the Cl+H2 reaction have been calculated and discussed by quasiclassical trajectory (QCT) method with symplectic integral on a new three-dimensional ab initio potential energy surface (PES), named as mBW2 PES. The effectivity of the translational, vibrational,and rotational energies is also compared for Cl+H2 reaction.

Key words: CHLORINE, HYDROGEN, POTENTIAL ENERGY SURFACES

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