中国物理B ›› 2010, Vol. 19 ›› Issue (2): 23601-023601.doi: 10.1088/1674-1056/19/2/023601

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Shape of the geometrically active atomic states of carbon

熊庄1, BacalisN. C.2   

  1. (1)AMS Research Center, Southeast University, Nanjing 210096, China; (2)Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Vasileos Constantinou 48, Athens, Greece 11635
  • 收稿日期:2009-06-12 修回日期:2009-08-05 出版日期:2010-02-15 发布日期:2010-02-15
  • 基金资助:
    Project partially supported by the National High Technology Research and Development Program of China (Grant No.~2004AA306H10) and the operational program ``Competitiveness'' of the Greek General Secretariat of Research and Technology (Grant No.~04EP111/ENTEP-2004).

Shape of the geometrically active atomic states of carbon

Xiong Zhuang(熊庄)a)† and Bacalis N.~C. b)   

  1. a AMS Research Center, Southeast University, Nanjing 210096, China; b Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Vasileos Constantinou 48, Athens, Greece 11635
  • Received:2009-06-12 Revised:2009-08-05 Online:2010-02-15 Published:2010-02-15
  • Supported by:
    Project partially supported by the National High Technology Research and Development Program of China (Grant No.~2004AA306H10) and the operational program ``Competitiveness'' of the Greek General Secretariat of Research and Technology (Grant No.~04EP111/ENTEP-2004).

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摘要： We have developed a computer code for {\em ab initio} the variational configuration interaction calculation of the electronic structure of atoms via variationally optimized Lagurre type orbitals, treating the orbital effective charges as variational parameters. Excited states of the same symmetry, in order to avoid the inherent restrictions of the standard method of Hylleraas--Unheim and MacDonald, are computed variationally by minimizing the recently developed minimization functionals for excited states. By computing, at the minimum, the one-electron density and the probability distribution of the two-electron angle, and the most probable two-electron angle, we investigate the atomic states of the carbon atom. We show that, without resorting to the (admittedly unproven) concept of hybridization, as an intrinsic property of the atomic wave function, the most probable value of the two-electron angle is around the known angles of carbon bonding, i.e. either 109^\circ or 120^\circ or 180^\circ, depending on each low-lying state of the bare carbon atom.

Abstract: We have developed a computer code for ab initio the variational configuration interaction calculation of the electronic structure of atoms via variationally optimized Lagurre type orbitals, treating the orbital effective charges as variational parameters. Excited states of the same symmetry, in order to avoid the inherent restrictions of the standard method of Hylleraas--Unheim and MacDonald, are computed variationally by minimizing the recently developed minimization functionals for excited states. By computing, at the minimum, the one-electron density and the probability distribution of the two-electron angle, and the most probable two-electron angle, we investigate the atomic states of the carbon atom. We show that, without resorting to the (admittedly unproven) concept of hybridization, as an intrinsic property of the atomic wave function, the most probable value of the two-electron angle is around the known angles of carbon bonding, i.e. either 109$^\circ$ or 120$^\circ$ or 180$^\circ$, depending on each low-lying state of the bare carbon atom.

Key words: carbon, hybridization, excited states, variational principle

中图分类号:  (Ab initio calculations)

  • 31.15.A-
31.15.xt (Variational techniques) 31.15.vj (Electron correlation calculations for atoms and ions: excited states)