✦ LIBER ✦

Test of transferability in the exact effective valence shell Hamiltonian of quasi-degenerate many-body perturbation theory: O2+ calculation from O2 effective Hamiltonian

✍ Scribed by John J. Oleksik; Toshikazu Takada; Karl F. Freed

Publisher: Elsevier Science
Year: 1985
Tongue: English
Weight: 376 KB
Volume: 113
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(85)80253-0

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✦ Synopsis

Elatronic states of the 0: ion are evaluated by diagonalization of the exact effective valence shell Hamiltonian Hy which has been previously calculated for 02 _ The present calculations are then essentially complete valence shell conr?guration interaction calculations using the Same orbitals as for the 02 calculation, but including correlation contnbutions from all single and double excitations out of the valence shell. The computed results demonstrate the transferability of the Hv of O2 to the 02 system.