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Non-closed-shell many-electron-theory atomic charge wavefunctions

1976; Elsevier BV; Volume: 18; Issue: 6 Linguagem: Inglês

10.1016/0092-640x(76)90018-8

1090-2090

William L. Luken, Oktay Si̇nanoğlu,

Advanced Physical and Chemical Molecular Interactions

Atomic wavefunctions are tabulated for L-S coupled terms of 1s2 2sn 2pm configurations for 4 ≤ Z ≤ 10 and for Z = 14. Results for neutral atoms, positive ions, and negative ions are included. The tables specify the N-electron determinantal basis functions and their coefficients, the one-electron orbital basis functions and their coefficients, the total energy, and the nondynamical correlation energy for each wavefunction. These wavefunctions consist of the restricted Hartree-Fock wavefunction plus the specifically non-closed-shell electron-correlation effects given by the non-closed-shell many-electron theory (NCMET) of Sinanoğlu.