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Shape of the geometrically active atomic states of carbon |
| Xiong Zhuang(熊庄)a)† and Bacalis N.~C. b) |
| 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 |
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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.
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Received: 12 June 2009
Revised: 05 August 2009
Accepted manuscript online:
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PACS:
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31.15.A-
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(Ab initio calculations)
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31.15.xt
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(Variational techniques)
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31.15.vj
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(Electron correlation calculations for atoms and ions: excited states)
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| Fund: 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). |
Cite this article:
Xiong Zhuang(熊庄) and Bacalis N.~C. Shape of the geometrically active atomic states of carbon 2010 Chin. Phys. B 19 023601
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