The effect of removal of “equivalence” restrictions on the electronic energies of atoms
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説明
Equivalence restrictions usually imposed on the Hartree-Fock approximation are removed by letting one of the 2p radial functions be different from the others. Two energy minima are found both with a single Slater-type atomic orbital basis and with a more extended basis. One minimum corresponds to the one diffuse-electron model and the other to the one tight-electron model. Although two wave functions based on these two models look different, the natural orbital analysis shows they are close to each other as a many-electron wavefunction. The calculation is further extended by using N radial functions for an N-electron atom. The results with the single Slater-type atomic orbital basis are presented and are discussed.
収録刊行物
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- International Journal of Quantum Chemistry
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International Journal of Quantum Chemistry 5 21-33, 2009-06-18
Wiley