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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

张哲 Obergfell Kyle 韩先明 陈向军

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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

张哲, Obergfell Kyle, 韩先明, 陈向军

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

Zhang Zhe, Obergfell Kyle, Xianming L. Han, Chen Xiang-Jun
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  • 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
    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 CF2Br2 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(4b2, 2a2, 4b1 and 6a1) has been assigned, which suports the conclusion of the Hartree-Fock and OVGF calculation and revises the assignment using PES.
    • 基金项目: 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.
    [1]

    [1]Xu K Z 1998 Physics 12 737 (in Chinese)[徐克尊 1998 物理 12 737]

    [2]

    [2]Weigold E, McCarthy I E 1999 Electron Momentum Spectroscopy (New York: Kluwer Academic/Pl-enum Publishers)

    [3]

    [3]Yang B X, Chen X J, Pang W N, Chen M H, Zhang F, Tian B L, Xu K Z 1997 Acta Phys. Sin. 46 862 (in Chinese)[杨炳忻、陈向军、庞文宁、陈淼华、张芳、田宝利、徐克尊 1997 物理学报 46 862]

    [4]

    [4]Wu X J, Chen X J, Chen L Q, Wu F, Yang X F, Li Z J, Shan X, Zhen Y Y, Xu K Z 2005 Chin. Phys. Lett. 22 1649

    [5]

    [5]Zhang S F, Ning C G, Huang Y R, Liu K, Deng J K 2009 Acta Phys. Sin. 58 2382(in Chinese)[张书峰、宁传刚、黄艳茹、刘昆、邓景康 2009 物理学报 58 2382]

    [6]

    [6]Press W H, Teukolsky S A, Vetterling W T , Flannery B P 1992 Numerical Recipes in C (New York:Cambridge Univ. Press) p657—661

    [7]

    [7]He G Y 2002 The Popular Numerical Recipes in Visual Basic(Beijing: Science Press) p481—527 (in Chinese)[何光渝 2002 Visual Basic常用数值算法集 (北京:科学出版社)第481—527页]

    [8]

    [8]Han X L, Pozdin V, Haridass C,Misra P 2007 J. Inf. Comput. Sci. 4 525

    [9]

    [9]Guan Z Q, Xue Y P, Lin H, He G L, Wu C X 2006 Acta Phys. Sin. 55 460(in Chinese)[关治强、薛岩频、林海、何贵丽、吴晨旭 2006 物理学报 55 460]

    [10]

    ]Shi W, Jia W L, Ji W L, Liu K 2007 Acta Phys. Sin. 56 6334(in Chinese)[施卫、贾婉丽、纪卫莉、刘锴 2007 物理学报 56 6334]

    [11]

    ]Teng J, Hong W, Zhao Z Q, Wu S C, Qin X Z, He Y L, Gu Y Q, Ding Y K 2009 Acta Phys. Sin. 58 1635 (in Chinese)[滕建、洪伟、赵宗清、巫顺超、秦孝尊、何颖玲、谷渝秋、丁永坤 2009 物理学报 58 1635]

    [12]

    ]Wang H, Zhang Y, Dou S X, Wang P Y 2008 Chin. Phys. B 17 1513

    [13]

    ]Wang Z F, Chen L 2009 Chin. Phys. B 18 2048

    [14]

    ]Yan M, Shan X, Wu F, Xue X X, Wang K D, Xu K Z, Chen X J 2009 J. Phys. Chem. A 113 507

    [15]

    ]Doucet J, Gilbert R 1975 J. Chem. Phys. 82 366

    [16]

    ]Cvitas T, Klasinc L, Novak I, Gusten H 1980 Int. J. Quantum. Chem. 14 305

    [17]

    ]Guo Z G 1999 The Methods of Social Statistics and Analysis-Application of SPSS (Beijing:China Renmin University Press) p36 (in Chinese)[郭志刚 1999 社会统计分析方法——SPSS软件应用 (北京:中国人民大学出版社) 第36页]

  • [1]

    [1]Xu K Z 1998 Physics 12 737 (in Chinese)[徐克尊 1998 物理 12 737]

    [2]

    [2]Weigold E, McCarthy I E 1999 Electron Momentum Spectroscopy (New York: Kluwer Academic/Pl-enum Publishers)

    [3]

    [3]Yang B X, Chen X J, Pang W N, Chen M H, Zhang F, Tian B L, Xu K Z 1997 Acta Phys. Sin. 46 862 (in Chinese)[杨炳忻、陈向军、庞文宁、陈淼华、张芳、田宝利、徐克尊 1997 物理学报 46 862]

    [4]

    [4]Wu X J, Chen X J, Chen L Q, Wu F, Yang X F, Li Z J, Shan X, Zhen Y Y, Xu K Z 2005 Chin. Phys. Lett. 22 1649

    [5]

    [5]Zhang S F, Ning C G, Huang Y R, Liu K, Deng J K 2009 Acta Phys. Sin. 58 2382(in Chinese)[张书峰、宁传刚、黄艳茹、刘昆、邓景康 2009 物理学报 58 2382]

    [6]

    [6]Press W H, Teukolsky S A, Vetterling W T , Flannery B P 1992 Numerical Recipes in C (New York:Cambridge Univ. Press) p657—661

    [7]

    [7]He G Y 2002 The Popular Numerical Recipes in Visual Basic(Beijing: Science Press) p481—527 (in Chinese)[何光渝 2002 Visual Basic常用数值算法集 (北京:科学出版社)第481—527页]

    [8]

    [8]Han X L, Pozdin V, Haridass C,Misra P 2007 J. Inf. Comput. Sci. 4 525

    [9]

    [9]Guan Z Q, Xue Y P, Lin H, He G L, Wu C X 2006 Acta Phys. Sin. 55 460(in Chinese)[关治强、薛岩频、林海、何贵丽、吴晨旭 2006 物理学报 55 460]

    [10]

    ]Shi W, Jia W L, Ji W L, Liu K 2007 Acta Phys. Sin. 56 6334(in Chinese)[施卫、贾婉丽、纪卫莉、刘锴 2007 物理学报 56 6334]

    [11]

    ]Teng J, Hong W, Zhao Z Q, Wu S C, Qin X Z, He Y L, Gu Y Q, Ding Y K 2009 Acta Phys. Sin. 58 1635 (in Chinese)[滕建、洪伟、赵宗清、巫顺超、秦孝尊、何颖玲、谷渝秋、丁永坤 2009 物理学报 58 1635]

    [12]

    ]Wang H, Zhang Y, Dou S X, Wang P Y 2008 Chin. Phys. B 17 1513

    [13]

    ]Wang Z F, Chen L 2009 Chin. Phys. B 18 2048

    [14]

    ]Yan M, Shan X, Wu F, Xue X X, Wang K D, Xu K Z, Chen X J 2009 J. Phys. Chem. A 113 507

    [15]

    ]Doucet J, Gilbert R 1975 J. Chem. Phys. 82 366

    [16]

    ]Cvitas T, Klasinc L, Novak I, Gusten H 1980 Int. J. Quantum. Chem. 14 305

    [17]

    ]Guo Z G 1999 The Methods of Social Statistics and Analysis-Application of SPSS (Beijing:China Renmin University Press) p36 (in Chinese)[郭志刚 1999 社会统计分析方法——SPSS软件应用 (北京:中国人民大学出版社) 第36页]

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出版历程
  • 收稿日期:  2009-04-23
  • 修回日期:  2009-06-04
  • 刊出日期:  2010-03-15

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

  • 1. (1)Department of Physics & Astronomy,Butler University,Indianapolis,IN 46208,USA; (2)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
    基金项目: 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

English Abstract

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