物理化学学报 >> 2007, Vol. 23 >> Issue (06): 929-931.doi: 10.3866/PKU.WHXB20070626

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一种计算Feshbach共振态寿命的新方法

路熙; 王华阳; 蔡政亭; 冯大诚   

  1. 山东大学理论化学研究所, 济南 250100; 鲁东大学物理与电器工程学院, 山东 烟台 264025

  • 收稿日期:2006-11-13 修回日期:2006-12-30 发布日期:2007-06-04
  • 通讯作者: 蔡政亭 E-mail:zhtcai@sdu.edu.cn

A New Calculation Method on the Lifetime of Feshbach Resonance States

LU Xi; WANG Hua-Yang; CAI Zheng-Ting; FENG Da-Cheng   

  1. Institute of the Theoretical Chemistry, Shandong University, Jinan 250100, P. R. China; School of Physic and Electronic Engineering, Ludong University, Yantai 264025, Shandong Province, P. R. China

  • Received:2006-11-13 Revised:2006-12-30 Published:2007-06-04
  • Contact: CAI Zheng-Ting E-mail:zhtcai@sdu.edu.cn

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摘要：

在自然碰撞坐标下构建偏分势能面, 利用数值传播方法求解沿反应坐标的核运动方程, 然后用过渡态波函数的相移因子构造反应体系共振态寿命矩阵. 这是一种直接计算化学反应散射共振寿命的量子散射方法. 用此方法计算了I+HI(υ)→IH(υ’)+I体系的第一散射共振态寿命, 所得数值与Neumark 的高分辨阈值光分离光谱实验的结果相一致.

关键词: 重轻重反应体系, 散射共振态, 寿命矩阵, 偏分势能面, 过渡碰撞络合物

Abstract:

A new calculation method was developed in this paper. With the natural collision coordinate, the core translational equation along the reactive coordinate was solved by the numerical propagation method on the partial potential energy surface. Then the resonance lifetime matrix of reactive system was constructed by the eigen-phase shift of the wave function of transient collision complex. So it was a direct calculation method on the lifetime of scattering resonance states. The lifetime of first scattering resonance state of the I+HI(υ)→IH(υ’)+I reaction has been calculated by our method, which is in good agreement with Neumark’s experimental results of the high-resolved-threshold-photodetachment spectroscopy of this reaction.

Key words: Heavy-light-heavy reaction system, Scattering resonance state, Lifetime matrix, Partial potential energy surface, Transition collision complex