高等学校化学学报 ›› 2010, Vol. 31 ›› Issue (10): 2019.

• 研究论文 • 上一篇    下一篇

高精度透热模型研究离子中的电子-离子-振动光谱

张士扬, 莫宇翔   

  1. 清华大学物理系, 原子分子纳米科学教育部重点实验室, 北京 100084
  • 收稿日期:2009-04-06 出版日期:2010-10-10 发布日期:2010-10-10
  • 通讯作者: 莫宇翔, 男, 博士, 教授, 主要从事原子分子光谱实验和理论研究. E-mail: ymo@tsinghua.edu.cn
  • 基金资助:

    国家自然科学基金(批准号: 20273038, 10274041)资助.

Highly Accurate Diabatic Model to Study the Vibronic Interactions in Ion Spectroscopy

ZHANG Shi-Yang, MO Yu-Xiang*   

  1. Key Laboratory for Atomic and Molecular Nanosciences, Ministry of Education, Department of Physics, Tsinghua University, Beijing 100084, China
  • Received:2009-04-06 Online:2010-10-10 Published:2010-10-10
  • Contact: MO Yu-Xiang. E-mail: ymo@tsinghua.edu.cn
  • Supported by:

    国家自然科学基金(批准号: 20273038, 10274041)资助.

摘要: 构建了一套完整的高精度数值模型, 成功地将透热理论应用于多原子分子体系(n≥5)的高分辨电子-振动光谱理论研究. 提出了在笛卡尔坐标系下处理分子体系中势能面圆锥交叉点位置简正振动模式的方法; 发展出递归算法处理任意高阶谐振子升降算符作用下的哈密顿矩阵元, 解决了量子力学变分法中利用谐振子基函数求解薛定谔方程涉及到高阶项时的数值计算困难.

关键词: 透热模型, 电子-振动耦合, 笛卡尔, 谐振子, 升降算符

Abstract: We independently developed a complete set of high-precision numerical model, in which diabatic theory has successfully been applied to study the high-resolution vibronic spectra of polyatomic molecules(n>5). We presented a new efficient approach for determining the vibrational frequencies at the conical intersection without trivial GF analysis in the former work. Also, the effective vibronic Hamiltonian has been investigated. Terms in the Hamiltonian up to any order at will are given explicitly by our recursive algorithm.

Key words: Diabatic model, Vibronic coupling, Cartesian, Harmonic oscillator, Raising and lowing operator

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