Shape of the geometrically active atomic states of carbon |
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Authors: | Xiong Zhuang and Bacalis N C |
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Institution: | AMS Research Center, Southeast University, Nanjing 210096, China; 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 {\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. |
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Keywords: | carbon hybridization excited states variational
principle |
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