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The geometric parameters are optimized at the B3LYP and CI levels under the constraints of the C2v, C2v and C2h symmetry point groups for the three isomers of dichloroethylene. The theoretical two-dimensional electron momentum distributions and momentum profiles of four core orbitals for iso-dichloroethylene, cis-dichloroethylene and trans-dichloroethylene are calculated by non-relativistic density functional method. Comparing the electron distributions in position and momentum space of these orbitals, it is found that the interference effects, which do not exit in position space, appear and produce the evident periodical multipeaked momentum distributions in momentum space. The distances between atoms and the alignments of molecular axes for these three isomers can be obtained by computing their values of period and the axis directions of period, respectively.
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Keywords:
- dichloroethylene /
- (e,2e) reaction /
- core orbital /
- isomer /
[1] Deng J K, Li G Q, Ren X G 2004 J. Chem. Phys. 120 10009
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[3] Miao Y R, Li J M, Deng J K, Ning C G 2014 J. Electron Spectrosc. Relat. Phenom. 193 1
[4] Ren X G, Ning C G, Deng J K, Zhang S F, Su G L, Li B, Chen X J 2005 Chin. Phys. Lett. 22 1382
[5] Deng J K, Ning C G 2007 J. Electron Spectrosc. Relat. Phenom. 161 43
[6] Ren X G, Ning C G, Deng J K, Zhang S F, Su G L 2004 Chem. Phys. Lett. 397 82
[7] Zhang Z, Shan X, Wang T, Wang E L, Chen X J 2014 Phys. Rev. Lett. 112 023204
[8] Zhang P K, Xu C K, Tang Y G, Chen X J 2014 J. Electron Spectrosc. Relat. Phenom. 193 39
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[10] Zhang S F, Ning C G, Huang Y R, Liu K, Deng J K 2009 Acta Phys. Sin. 58 2382 (in Chinese) [张书锋, 宁传刚, 黄艳茹, 刘昆, 邓景康 2009 58 2382]
[11] Ning C G, Ren X G, Deng J K, Su G L, Zhang S F, Li G Q 2006 Phys. Rev. A 73 022704
[12] Li G Q, Deng J K, Li B, Ren X G, Ning C G, Zhang S F, Su G L 2005 Acta Phys. Sin. 54 4669 (in Chinese) [李桂琴, 邓景康, 李彬, 任雪光, 宁传刚, 张书锋, 苏国林 2005 54 4669]
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[14] Liu K, Ning C G, Shi L L, Miao Y R, Deng J K 2011 Acta Phys. Sin. 60 023402 (in Chinese) [刘昆, 宁传刚, 石砳磊, 苗雨润, 邓景康 2011 60 023402]
[15] Huang Y R, Chen M M 2014 Chin. Phys. B 23 013101
[16] Ning C G, Hajgato B, Huang Y R, Zhang S F, Knippenberg S, Deng J K, Deleuze M S 2008 Chem. Phys. 343 19
[17] Huang Y R, Hajgato B, Ning C G, Zhang S F, Liu K, Luo Z H, Deng J K, Deleuze M S 2008 J. Phys. Chem. A 112 2339
[18] Liu K, Ning C G, Deng J K 2009 Phys. Rev. A 80 022716
[19] Zhu J S, Deng J K, Ning C G 2012 Phys. Rev. A 85 052714
[20] Ning C G, Ren X G, Deng J K, Su G L, Zhang S F, Li G Q 2006 Phys. Rev. A 73 022704
[21] Ren X G, Ning C G, Deng J K, Zhang S F, Su G L, Huang F, Li G Q 2005 Phys. Rev. Lett. 94 163201
[22] Li M, Mathers C P, Ying J F, Leung K T 1994 J. Chem. Phys. 101 3558
[23] Li M, Mathers C P, Ying J F, Leung K T 1994 Chem. Phys. 188 347
[24] Duffy P, Chong D P, Casida M E, Salahub D R 1994 Phys. Rev. A 50 4707
[25] Sverdlov L M, Kovner M A, Krainov E P 1974 Vibrational Spectra of Polyatomic Molecules (1st Ed.) (New York: Wiley) p20
[26] Kuchitsu A 1992 Atomic and Molecular Physics (1st Ed.) (Berlin: Springer-Verlag) p42
[27] Hellwege K H, Hellwege A M 1976 Atomic and Molecular Physics (1st Ed.) (Berlin: Springer-Verlag) p26
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[1] Deng J K, Li G Q, Ren X G 2004 J. Chem. Phys. 120 10009
[2] Zhu J S, Deng J K, Ning C G 2012 Phys. Rev. A 85 052714
[3] Miao Y R, Li J M, Deng J K, Ning C G 2014 J. Electron Spectrosc. Relat. Phenom. 193 1
[4] Ren X G, Ning C G, Deng J K, Zhang S F, Su G L, Li B, Chen X J 2005 Chin. Phys. Lett. 22 1382
[5] Deng J K, Ning C G 2007 J. Electron Spectrosc. Relat. Phenom. 161 43
[6] Ren X G, Ning C G, Deng J K, Zhang S F, Su G L 2004 Chem. Phys. Lett. 397 82
[7] Zhang Z, Shan X, Wang T, Wang E L, Chen X J 2014 Phys. Rev. Lett. 112 023204
[8] Zhang P K, Xu C K, Tang Y G, Chen X J 2014 J. Electron Spectrosc. Relat. Phenom. 193 39
[9] Zhang C H, Zhang S L, Wang X W, Wang J Y 2004 Chin. Phys. Lett. 21 1737
[10] Zhang S F, Ning C G, Huang Y R, Liu K, Deng J K 2009 Acta Phys. Sin. 58 2382 (in Chinese) [张书锋, 宁传刚, 黄艳茹, 刘昆, 邓景康 2009 58 2382]
[11] Ning C G, Ren X G, Deng J K, Su G L, Zhang S F, Li G Q 2006 Phys. Rev. A 73 022704
[12] Li G Q, Deng J K, Li B, Ren X G, Ning C G, Zhang S F, Su G L 2005 Acta Phys. Sin. 54 4669 (in Chinese) [李桂琴, 邓景康, 李彬, 任雪光, 宁传刚, 张书锋, 苏国林 2005 54 4669]
[13] Huang Y R, Knippenberg S, Hajgato B, Francois J P, Deng J K, Deleuze M S 2007 J. Phys. Chem. A 111 5879
[14] Liu K, Ning C G, Shi L L, Miao Y R, Deng J K 2011 Acta Phys. Sin. 60 023402 (in Chinese) [刘昆, 宁传刚, 石砳磊, 苗雨润, 邓景康 2011 60 023402]
[15] Huang Y R, Chen M M 2014 Chin. Phys. B 23 013101
[16] Ning C G, Hajgato B, Huang Y R, Zhang S F, Knippenberg S, Deng J K, Deleuze M S 2008 Chem. Phys. 343 19
[17] Huang Y R, Hajgato B, Ning C G, Zhang S F, Liu K, Luo Z H, Deng J K, Deleuze M S 2008 J. Phys. Chem. A 112 2339
[18] Liu K, Ning C G, Deng J K 2009 Phys. Rev. A 80 022716
[19] Zhu J S, Deng J K, Ning C G 2012 Phys. Rev. A 85 052714
[20] Ning C G, Ren X G, Deng J K, Su G L, Zhang S F, Li G Q 2006 Phys. Rev. A 73 022704
[21] Ren X G, Ning C G, Deng J K, Zhang S F, Su G L, Huang F, Li G Q 2005 Phys. Rev. Lett. 94 163201
[22] Li M, Mathers C P, Ying J F, Leung K T 1994 J. Chem. Phys. 101 3558
[23] Li M, Mathers C P, Ying J F, Leung K T 1994 Chem. Phys. 188 347
[24] Duffy P, Chong D P, Casida M E, Salahub D R 1994 Phys. Rev. A 50 4707
[25] Sverdlov L M, Kovner M A, Krainov E P 1974 Vibrational Spectra of Polyatomic Molecules (1st Ed.) (New York: Wiley) p20
[26] Kuchitsu A 1992 Atomic and Molecular Physics (1st Ed.) (Berlin: Springer-Verlag) p42
[27] Hellwege K H, Hellwege A M 1976 Atomic and Molecular Physics (1st Ed.) (Berlin: Springer-Verlag) p26
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