双原子分子电子能量损失谱的解谱方法

计算物理 ›› 2009, Vol. 26 ›› Issue (2): 261-266.

双原子分子电子能量损失谱的解谱方法

刘雯静, 朱林繁, 葛敏, 徐克尊

合肥微尺度物质科学国家实验室, 中国科学技术大学近代物理系, 安徽合肥 230026

收稿日期:2008-07-07 修回日期:2008-10-21 出版日期:2009-03-25 发布日期:2009-03-25
作者简介:刘雯静(1984-),女,安徽宿州,硕士生,从事原子与分子物理研究.
基金资助:
国家自然科学基金(批准号10734040)资助项目

Deconvolution of Electron Energy Loss Spectrum of Diatomic Molecules

LIU Wenjing, ZHU Linfan, GE Min, XU Kezun

Hefei National Laboratory for Physical Sciences at Microscale, Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China

Received:2008-07-07 Revised:2008-10-21 Online:2009-03-25 Published:2009-03-25

摘要/Abstract

摘要： 介绍一种双原子分子电子能量损失谱的解谱方法,在利用已知的双原子分子光谱信息及理论计算的Franck-Condon(FC)因子的基础上,通过二次函数调整整个电子态振动强度的轮廓,减少拟合过程中的待定参数个数,降低对FC因子精确性的要求,提高拟合的精度和可信度.用Mathematica语言编写基于以上方法的数据处理程序,改进算法,提高了软件的运行效率.利用该软件处理氢分子的电子能量损失谱,得到氢分子不同电子态的振动跃迁的截面信息,所得结果与以前的实验结果符合很好.

关键词: 电子能量损失谱, 解谱, 数据拟合, 氢分子

Abstract: A deconvolution method for electron energy loss spectrum of diatomic molecules is proposed.Fitted energy positions are locked on accurate spectroscopic data.Calculated Franck-Condon factors are adjusted by a quadratic function.Precision requirement for Franck-Condon factors is reduced.Undermined parameters in deconvolution procedure are reduced dramatically.Precision of fitted results is improved. Optimized algorithm in fitting procedure avoids a lot of integral calculations.The program is used to deconvolve electron energy loss spectrum of H_2.Vibrationally resolved optical oscillator strengths are determined.The results agree well with previous experimental and theoretical studies.

Key words: electron energy loss spectrum, spectrum deconvolution, data fitting, hydrogen

中图分类号:

刘雯静, 朱林繁, 葛敏, 徐克尊. 双原子分子电子能量损失谱的解谱方法[J]. 计算物理, 2009, 26(2): 261-266.

LIU Wenjing, ZHU Linfan, GE Min, XU Kezun. Deconvolution of Electron Energy Loss Spectrum of Diatomic Molecules[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2009, 26(2): 261-266.

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