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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.
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Keywords:
- electron momentum spectroscopy /
- Monte-Carlo method /
- dibromodifluoromethane /
- orbitals ordering
[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 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 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 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 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 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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[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 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 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 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 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 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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