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On the Fe-CO molecule (1988)

Barbier, C. ; Berthier, G. ; Daoudi, A. ; [et al.]

Springer

Theoretical chemistry accounts 73 (1988), S. 419-423

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ISSN: 1432-2234

Keywords: Transition metals ; Bonding of carbon monoxide ; Configuration interaction

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract Using a perturbational configuration interaction approach, it is found that the Fe-CO molecule has a low-spin ground state (i.e. 3∑−), at variance with similar compounds formed by the first transition elements of this series (e.g. Sc and Ti). Binding energies, interatomic distances and vibration frequencies have been calculated for the 3∑− state as well as for the 5∑− high-spin state.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00527745

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