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Transition metal monocarbonyls in the first excited electronic state. A hybrid density functional study

✍ Scribed by Carlo Adamo; Francesco Lelj

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 427 KB
Volume: 246
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)01132-8

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✦ Synopsis

The molecular properties of transition metal monocarbonyls in the first excited electronic state have been evaluated by a non-standard density functional approach, using a self-consistent hybrid method including the exact exchange contribution. The computed geometries, harmonic wavenumbers and dissociation energies show a good agreement with published theoretical data. In particular, it is shown that hybrid functionals give results close to the available post-Hartree-Fock approaches and which are sensibly different from those obtained by conventional density functional methods. A natural bond orbital analysis confirms the role of the ~r interaction in the metal-carbonyl bond, and gives a possible interpretation for the preference for bent structures found in cobalt and nickel carbonyls.

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