探测二茂铁外价轨道(e,2e)反应中的扭曲波效应

刘昆; 宁传刚; 石砳磊; 苗雨润; 邓景康

doi:10.7498/aps.60.023402

摘要

利用第三代高效率电子动量谱仪,分别在600和1500 eV两种不同入射电子能量下获得了二茂铁(ferrocene)分子外价轨道的电离能谱和电子动量谱的相关实验结果.并利用非相对论与标量相对论密度泛函方法计算出了二茂铁的重叠型和交错型两种不同构象的理论动量谱.两种构象的外价轨道一一对应,理论电子动量谱基本一样.对二茂铁的外价轨道,在低动量区观测到了强烈的扭曲波效应,这与这些轨道主要由铁原子的3d轨道构成有关.通过相对论和非相对论计算结果的比较,表明相对论效应对于二茂铁的外轨道动量分布几乎没有影响.

关键词:

Abstract

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:

作者及机构信息

1.
清华大学物理系,原子分子纳米科学教育部重点实验室,北京 100084

基金项目: 国家自然科学基金 (批准号:10874097,10704046,10575062)和高等学校博士学科点专项科研基金 (批准号:20070003146)资助的课题.

Authors and contacts

1.
Key Laboratory of Atom and molecular Nanosciences of Ministry of Education, Department of Physics, Tsinghua University, Beijing 100084, China

参考文献

[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

施引文献

[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

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