Μπακάλης, Ναούμ Χ.Xiong ZhuangBristolWe 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 degrees or 120 degrees or 180 degrees, depending on each low-lying state of the bare carbon atom.[6]1674-1056https://hdl.handle.net/10442/12777engIop Publishing Limited© IOP PUBLISHING LTD© IOP PUBLISHING LTDChinese Physics B (formerly Chinese Physics)variational principleexcited statescarbonPhysics, MultidisciplinaryhybridizationShape of the geometrically active atomic states of carbonΆρθρο σε επιστημονικό περιοδικό2010-02Δημοσίευση σε περιοδικόPublication in journalΦυσικήPhysical sciencesFrascati 42Επιστημονικό άρθροScientific articleΕθνικό Ίδρυμα Ερευνών (ΕΙΕ)Greek Aggregator OpenArchives.gr | National Documentation Centre (EKT)