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First‐principles pseudo potential calculation for obtaining the ( ns ) energy levels of the k atom
Author(s) -
Csavinszky P.,
Hucek R.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560080807
Subject(s) - excited state , atomic physics , valence (chemistry) , valence electron , electron , hamiltonian (control theory) , wave function , ion , ground state , atom (system on chip) , chemistry , core electron , physics , quantum mechanics , mathematical optimization , mathematics , computer science , embedded system
The energies of the (4 s ), (5 s ), and (6 s ) states of the valence electron in the K atom were calculated by making use of a pseudo potential based on recently obtained variational solutions of the Thomas‐Fermi equation for neutral atoms, and positive ions. Trial wave functions with appropriate parameters were chosen for the valence electron and then the energies of the respective states minimized using the pseudo Hamiltonian. The exchange interaction between the K + core and the valence electron, and the polarization of the K + core by the valence electron, have also been considered as perturbations, the former for all of the states and the latter for the ground state only. Comparison of the calculated (4 s ) ground state and the (5 s ) and (6 s ) excited states energies, for instance, with the experimental values shows an agreement of about 5% for the former and about 1% for the latter. It is concluded that the procedure outlined is a promising one in dealing with problems involving a highly excited electron outside of a closed‐shell ion core, a system for which a more exact quantum‐mechanical treatment would be much more difficult.