✦ LIBER ✦

On correlation in the Pd atom

✍ Scribed by Charles W. Bauschlicher Jr.

Publisher: Elsevier Science
Year: 1982
Tongue: English
Weight: 343 KB
Volume: 91
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(82)87020-6

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✦ Synopsis

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 IS used for a basis se1 mcludmg a set of 1 functions. and o correcilon IS made for relat~~st~ cffccts; tlus is not true m the caseof NI.

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