Iterative calculation by perturbation of the configuration interaction for fundamental state and first excited states of MgO

For the lowest energy states of the MgO molecule, zero-order multiconfigurational wavefunctions are constructed by an iterative process, the remaining configuration interaction being treated by a Rayleigh—Schrödinger second-order perturbation. The calculated energies compare well with the experiment...

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Bibliographic Details
Published in:Chemical physics letters 1972-04, Vol.13 (5), p.515-520
Main Authors: Huron, B., Rancurel, P.
Format: Article
Language:English
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Summary:For the lowest energy states of the MgO molecule, zero-order multiconfigurational wavefunctions are constructed by an iterative process, the remaining configuration interaction being treated by a Rayleigh—Schrödinger second-order perturbation. The calculated energies compare well with the experimental spectrum. The ground state appears to be a 1Σ + state built essentially from the closed-shell SCF determinant and a di-excited (6σ) 2 → (7σ) 2 determinant.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(72)80094-0