Monte-Carlo拟合算法及其在电子动量谱学实验数据处理中应用的研究  

Monte-Carlo fitting and its application in electron momentum spectroscopy data processing

作　　者：张哲[1] Kyle Obergfell 韩先明 陈向军[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,合肥230026 [2]Department of Physics&Astronomy,Butler University,Indianapolis,IN 46208,USA

出　　处：《物理学报》2010年第3期1695-1701,共7页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:10734040);中国科学院知识创新重要方向性项目(批准号:KJCX1-YW-N31)资助的课题~~

摘　　要：介绍了一种新的Monte-Carlo曲线拟合算法,由于新算法具有比其他迭代算法拟合更加稳定的优势,解决了电子动量谱学实验数据处理中遇到的电离能谱能峰叠加引起的拟合效果不佳的问题.利用VB语言编写的基于以上方法的拟合程序处理CF2Br2分子的动量谱学实验数据,与基于Levenberg-Marquardt算法的PeakFit软件处理的结果进行比较,结果明显优于后者,并由此明确的重新指认了之前动量谱学方法无法指认的CF2Br2分子的价壳层最外四个轨道4b2,2a2,4b1和6a1的排序,肯定了Hartree-Fock和外价壳层格林函数方法(OVGF)的理论计算结果,而修正了光电子谱学实验的指认.A new Monte-Carlo （M-C） curve fitting algorithm which is more stable than other iterative fitting algorithms is presented, and it is used to improve the unsatisfactory fitting results of the data of electron momentum spectroscopy（EMS） experiment due to the serious overlap of adjacent peaks of orbital energy resulting from the poor energy resolution. The VB program of this method has been compiled. The results of EMS data of CF_2Br_2 using the M-C program is compared with the one using PeakFit software, which is based on Levenberg-Marquardt algorithm, and shows much better effect. Furthermore, the ordering of the four outer valence orbitals（4b_2, 2a_2, 4b_1 and 6a_1） has been assigned, which suportst he conclusion of the Hartree-Fock and OVGF calculation and revises the assignment using PES.

关 键 词：电子动量谱 MONTE-CARLO方法 CF2Br2 轨道排序 

分 类 号：O562.4[理学—原子与分子物理]