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Excited electronic states of NiCO

✍ Scribed by P.V. Madhavan; J.L. Whitten

Publisher: Elsevier Science
Year: 1986
Tongue: English
Weight: 543 KB
Volume: 127
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(86)80295-0

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✦ Synopsis

The results of ab initio SCF and CI calculations on the electronic states of NiCO are reported. The 'X+ ground state is a mixture of two primary configurations associated with the Ni 3d" and 3d94s states, and is bound by 18 kcal mol-' with respect to Ni and CO at R N,C = 1.77 A. The excited states (within 22000 cm -' of the ground state) can be divided into a lower mamfold, pnncipally involving the Ni(3d94s) electronic configuration, and a higher manifold, formally associated with the charge transfer configuration Ni+ (3d9)CO-(s').

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