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.

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詳細情報 詳細情報について

  • CRID
    1873116917601134336
  • DOI
    10.1002/qua.560050805
  • ISSN
    1097461X
    00207608
  • データソース種別
    • OpenAIRE

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