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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