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
β¦ LIBER β¦
Pair correlations in the Be atom
β Scribed by L. Szasz
- Publisher
- Elsevier Science
- Year
- 1963
- Weight
- 176 KB
- Volume
- 3
- Category
- Article
- ISSN
- 0031-9163
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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