物理化学学报 >> 1988, Vol. 4 >> Issue (04): 401-405.doi: 10.3866/PKU.WHXB19880415

研究论文 上一篇    下一篇

三原子反应散射内态角分布的准经典计算

孙本繁; 徐美云; 何国钟; 楼南泉   

  1. 中国科学院大连化学物理研究所
  • 收稿日期:1986-10-15 修回日期:1987-07-18 发布日期:1988-08-15
  • 通讯作者: 徐美云

QUASICLASSICAL CALCULATIONS OF INTERNAL STATE ANGULAR DISTRIBUTIONS FOR TRI-ATOMIC REACTION SCATTERING

Sun Benfan; Xu Meiyun; He Guozhong; Lou Nanquan   

  1. Dalian Institute of Chemical Physics; Chinese Academy of Sciences
  • Received:1986-10-15 Revised:1987-07-18 Published:1988-08-15
  • Contact: Xu Meiyun

摘要: 本工作利用分子反应动力学的准经典理论计算了原子与双原子分子三维反应散射产物内态振转角分布, 并得出振动分支比这一重要动态学信息。计算采用了半经验的LEPS形式的解析势能面。初始碰撞参数利用普遍使用的Monte Carlo方法确定。本文给出F+H_2(D_2)→HF(DF)+H(D)反应的计算结果, 并与最新交叉分子束实验进行了广泛的比较, 得到完全一致的规律。

Abstract: In this work the internal energy angular distributions of the products produced in the atom-diatomic molecule reactive collisions have been calculated using quasiclassical theory. And the vibrational branching ratios were derived from this calculation.
The reactions F+H_2(D_2)→HF(DF)+H(D)were studied with Monte Carlo calaulation of quasiclasscal trajectory method. A potential energy surface of LEPS form was used. A comparison of the results with the experimental data from molecular beam studies shows a fairly good agreement.