双原子分子电子能量损失谱的解谱方法  

Deconvolution of Electron Energy Loss Spectrum of Diatomic Molecules

作　　者：刘雯静[1] 朱林繁[1] 葛敏[1] 徐克尊[1] 

机构地区：[1]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

出　　处：《计算物理》2009年第2期261-266,共6页Chinese Journal of Computational Physics

基　　金：国家自然科学基金(批准号10734040)资助项目

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.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 H2 . Vibrationally resolved optical oscillator strengths are determined. The results agree well with previous experimental and theoretical studies.

关 键 词：电子能量损失谱 解谱 数据拟合 氢分子 

分 类 号：O561.5[理学—原子与分子物理] O411.1[理学—物理]