高等学校化学学报

高等学校化学学报 ›› 1993, Vol. 14 ›› Issue (5): 691.

• 研究论文 • 上一篇    下一篇

Ar+TlF体系的转动非弹性散射

刘文剑, 邓从豪   

  1. 山东大学理论化学研究室, 济南 250100
  • 收稿日期:1992-06-30 修回日期:1993-02-14 出版日期:1993-05-24 发布日期:1993-05-24
  • 通讯作者: 邓从豪
  • 基金资助:

    国家自然科学基金

Rotationally Inelastic Scattering of the Ar+TlF System

LIU Wen-Jian, DENG Cong-Hao   

  1. Institute of Theoretical Chemistry, Shandong University, Jinan, 250100
  • Received:1992-06-30 Revised:1993-02-14 Online:1993-05-24 Published:1993-05-24

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摘要： 本文用一种新的方法求解A+BC体系的转动非弹性散射问题,即在径向耦合方程的势能耦合项中只取对角项,并用Morse势拟合Lennard-Jones势,从而可得去耦合径向方程的两个解集。渐近分析表明,此两个解集分别相应于入射波和出射波。将总波函数按总角动量的本征函数展开,展开系数为常数乘以上述得到的径向函数。再将总波函数代入Schrdinger方程,则可得到散射矩阵。计算结果表明,本法比IOS法更接近CC法,但计算量比后者少得多,且方法严谨。

关键词: 转动非弹性散射, Lennard-Jones势, Morse势, 散射矩阵

Abstract: In this paper, we propose a new method to deal with the rotationally inelastic scattering of the A+B Ccollison system.We neglect the off-diagonal elements in the coupled potential terms and fit the Morse potential to the Lennard-Jones potential by making them being equal to each' other at the zero and deepest points.Then we can obtain the two analytical solutions of the decoupled equations.Asymptotic analysis shows that they correspond to the incident and outgoing waves, respectively.The overall wavefunction is expanded by the two solutions.The S-matrix can be obtained by solving the linear equations.The results obtained from this method prove to be better than those from IOScompared with the exact CCresults.

Key words: Rotationally inelastic scattering, Lennard-Jones potential, Morse potential, Scattering matrix

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