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Pair correlations in the Be atom

✍ Scribed by L. Szasz


Publisher
Elsevier Science
Year
1963
Weight
176 KB
Volume
3
Category
Article
ISSN
0031-9163

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Reducible and irreducible pair correlati
✍ O. SinanoΗ§lu; J. Čížek πŸ“‚ Article πŸ“… 1967 πŸ› Elsevier Science 🌐 English βš– 264 KB

Molecular orbital pair correlation energies in benzene are evaluated by two methods within a framework limited to a finite 2pii-basis. Both the MO-pairs ("reducible") and it-reducible symmetry pair correlatiotls are obtained. The ground state wave-function of benzene is expected to be well approxima

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The trends m corrclanon for the Pd atom arc found to bc similar lo those m NI, however the differential effects arc much smaller. This IS attributed to the large sLze of the d orbltals, reducmg the d-d correlation energy. The agreement mlth ckpcrlment IS very good If a IO-clcctron CI(SD) tre3lment I