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.
出处
《计算物理》
EI
CSCD
北大核心
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
关键词
电子能量损失谱
解谱
数据拟合
氢分子
electron energy loss spectrum
spectrum deconvolution
data fitting
hydrogen
