-
The binding energy spectrum and electron momentum spectra of outer valence orbitals of ferrocene have been obtained by using our high efficiency electron momentum spectrometer at two different impact energies of 600 eV and 1500 eV. The theoretical momentum profiles of outer valence orbitals of ferrocene for the eclipsed and staggered conformations have been calculated by non-relativistic and scalar relativistic density functional methods. It was found that the outer valence orbitals in the eclipsed conformation are in one-to-one correspondence with the ones in the staggered conformation, and there is little difference between theoretical momentum profiles of them. In addition, it was found that relativistic effects have little influence on the momentum distributions of outer valence orbital of ferrocene. Strong distorted wave effect in the low momentum region related to the outer valence orbitals were observed, Which is due to that those orbitals are mainly composed of Fe 3d atomic orbital.
-
Keywords:
- ferrocene /
- electron momentum spectroscopy /
- relativistic effects /
- distorted wave effects
[1] Weigold E, McCarthy I E 1999 Electron Momentum Spectroscopy (New York: Kluwer Academic Plenum Publishers)
[2] Chen X J, Zheng Y Y 2000 The Principle and Application of Electron Momentum Spectroscopy (Beijing: Tsinghua University Press) (in Chinese) [陈学俊、郑延友 2000 电子动量谱学的原理和应用 (北京:清华大学出版社) ]
[3] 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]
[4] Su G L, Ren X G, Zhang S F, Ning C G, Zhou H, Li B, Huang F, Li G Q, Deng J K 2005 Acta Phys. Sin. 54 4108 (in Chinese) [苏国林、任雪光、张书锋、宁传刚、周 晖、李 彬、黄 峰、李桂琴、邓景康 2005 54 4108]
[5] Zhang S F, Su G L, Ren X G, Ning C G, Zhou H, Li B, Li G Q, Deng J K 2005 Acta Phys. Sin. 54 1552 (in Chinese) [张书锋、苏国林、任雪光、宁传刚、周 晖、李 彬、李桂琴、邓景康 2005 54 1552]
[6] 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]
[7] Chen X J, Zhou L X, Zhang X H, Yin X F, Xu C K, Shan X, Wei Z, Xu K Z 2004 J. Chem. Phys. 120 7933
[8] Zhang Z, Obergfell K, Han X L, Chen X J 2010 Acta Phys. Sin. 59 1695 (in Chinese) [张 哲、Obergfell K、韩先明、陈向军 2010 59 1695]
[9] Wilkinson G 1982 Comprehensive Organometallic Chemistry (Oxford: Pergamon Press)
[10] Ren X G, Ning C G, Deng J K, Zhang S F, Su G L, Huang F, Li G Q 2005 Rev. Sci. Instrum. 76 063103
[11] Ning C G, Zhang S F, Deng J K, Liu K, Huang Y R, Luo Z H 2008 Chin. Phys. B 17 1729
[12] McCarthy I E, Weigold E 1991 Rep. Prog. Phys. 54 789
[13] Duffy P, Chong D P, Casida M E, Salahub D R 1994 Phys. Rev. A 50 4707
[14] Guerra C F, Snijders J G, te Velde G, Baerends E J 1998 Theor. Chem. Acc. 99 391
[15] Velde G T, Bickelhaupt F M, Baerends E J, Guerra C F, Van Gisbergen S J A, Snijders J G, Ziegler T 2001 J. Comput. Chem. 22 931
[16] Lee C, Yang W, Parr R G 1988 Phys. Rev. B 37 785
[17] Coriani S, Haaland A, Helgaker T, Jorgensen P 2006 Chemphyschem 7 245
[18] Liu K, Ning C G, Deng J K 2009 Phys. Rev. A 80 022716
[19] Ning C G, Hajgato B, Huang Y R, Zhang S F, Liu K, Luo Z H, Knippenberg S, Deng J K, Deleuze M S 2008 Chem. Phys. 343 19
[20] Haaland A, Nilsson J E 1968 Acta Chem. Scand. 22 2653
[21] Cauletti C, Green J C, Kelly M R, Powell P, Vantilborg J, Robbins J, Smart J 1980 J. Electron. Spectrosc. Relat. Phenom. 19 327
[22] Brunger M J, Braidwood S W, Mccarthy I E, Weigold E 1994 J. Phys. B: At. Mol. Phys. 27 L597
[23] Brion C E, Zheng Y, Rolke J, Neville J J, McCarthy I E, Wang J 1998 J. Phys. B: At. Mol. Phys. 31 L223
[24] Ning C G, Ren X G, Deng J K, Su G L, Zhang S F, Li G Q 2006 Phys. Rev. A 73 022704
[25] 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
[26] Hargreaves L R, Colyer C, Stevenson M A, Lohmann B, Al-Hagan O, Madison D H, Ning C G 2009 Phys. Rev. A 80 062704
[27] Colyer C J, Stevenson M A, Al-Hagan O, Madison D H, Ning C G, Lohmann B 2009 J. Phys. B: At. Mol. Phys. 42 235207
-
[1] Weigold E, McCarthy I E 1999 Electron Momentum Spectroscopy (New York: Kluwer Academic Plenum Publishers)
[2] Chen X J, Zheng Y Y 2000 The Principle and Application of Electron Momentum Spectroscopy (Beijing: Tsinghua University Press) (in Chinese) [陈学俊、郑延友 2000 电子动量谱学的原理和应用 (北京:清华大学出版社) ]
[3] 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]
[4] Su G L, Ren X G, Zhang S F, Ning C G, Zhou H, Li B, Huang F, Li G Q, Deng J K 2005 Acta Phys. Sin. 54 4108 (in Chinese) [苏国林、任雪光、张书锋、宁传刚、周 晖、李 彬、黄 峰、李桂琴、邓景康 2005 54 4108]
[5] Zhang S F, Su G L, Ren X G, Ning C G, Zhou H, Li B, Li G Q, Deng J K 2005 Acta Phys. Sin. 54 1552 (in Chinese) [张书锋、苏国林、任雪光、宁传刚、周 晖、李 彬、李桂琴、邓景康 2005 54 1552]
[6] 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]
[7] Chen X J, Zhou L X, Zhang X H, Yin X F, Xu C K, Shan X, Wei Z, Xu K Z 2004 J. Chem. Phys. 120 7933
[8] Zhang Z, Obergfell K, Han X L, Chen X J 2010 Acta Phys. Sin. 59 1695 (in Chinese) [张 哲、Obergfell K、韩先明、陈向军 2010 59 1695]
[9] Wilkinson G 1982 Comprehensive Organometallic Chemistry (Oxford: Pergamon Press)
[10] Ren X G, Ning C G, Deng J K, Zhang S F, Su G L, Huang F, Li G Q 2005 Rev. Sci. Instrum. 76 063103
[11] Ning C G, Zhang S F, Deng J K, Liu K, Huang Y R, Luo Z H 2008 Chin. Phys. B 17 1729
[12] McCarthy I E, Weigold E 1991 Rep. Prog. Phys. 54 789
[13] Duffy P, Chong D P, Casida M E, Salahub D R 1994 Phys. Rev. A 50 4707
[14] Guerra C F, Snijders J G, te Velde G, Baerends E J 1998 Theor. Chem. Acc. 99 391
[15] Velde G T, Bickelhaupt F M, Baerends E J, Guerra C F, Van Gisbergen S J A, Snijders J G, Ziegler T 2001 J. Comput. Chem. 22 931
[16] Lee C, Yang W, Parr R G 1988 Phys. Rev. B 37 785
[17] Coriani S, Haaland A, Helgaker T, Jorgensen P 2006 Chemphyschem 7 245
[18] Liu K, Ning C G, Deng J K 2009 Phys. Rev. A 80 022716
[19] Ning C G, Hajgato B, Huang Y R, Zhang S F, Liu K, Luo Z H, Knippenberg S, Deng J K, Deleuze M S 2008 Chem. Phys. 343 19
[20] Haaland A, Nilsson J E 1968 Acta Chem. Scand. 22 2653
[21] Cauletti C, Green J C, Kelly M R, Powell P, Vantilborg J, Robbins J, Smart J 1980 J. Electron. Spectrosc. Relat. Phenom. 19 327
[22] Brunger M J, Braidwood S W, Mccarthy I E, Weigold E 1994 J. Phys. B: At. Mol. Phys. 27 L597
[23] Brion C E, Zheng Y, Rolke J, Neville J J, McCarthy I E, Wang J 1998 J. Phys. B: At. Mol. Phys. 31 L223
[24] Ning C G, Ren X G, Deng J K, Su G L, Zhang S F, Li G Q 2006 Phys. Rev. A 73 022704
[25] 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
[26] Hargreaves L R, Colyer C, Stevenson M A, Lohmann B, Al-Hagan O, Madison D H, Ning C G 2009 Phys. Rev. A 80 062704
[27] Colyer C J, Stevenson M A, Al-Hagan O, Madison D H, Ning C G, Lohmann B 2009 J. Phys. B: At. Mol. Phys. 42 235207
Catalog
Metrics
- Abstract views: 9374
- PDF Downloads: 975
- Cited By: 0
下载:
