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

✍ Scribed by B. Huron; P. Rancurel

Publisher: Elsevier Science
Year: 1972
Tongue: English
Weight: 544 KB
Volume: 13
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(72)80094-0

No coin nor oath required. For personal study only.

✦ Synopsis

For the lowest energy 5t;ltes of tite hi@ molecule, zero-order nlulriconf~~~r3tiOn~ Wavefunctions are corisrrtlcted by sn iterative process, the remaining configuration interaction being treated by ;I Rayleigh-Schrijdinger second-order perturbation.

The c&Mated energies compare welt with the experimental spectrum. The ground state appears to be a 'Ct state built essentially from the c!osed-shell SCF determinant and a di-escitcd (60)' -+ (7~)~ determinant.

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