On the Fe-CO molecule |
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| Authors: | C. Barbier G. Berthier A. Daoudi M. Suard |
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| Affiliation: | (1) Laboratoire de Chimie Physique Moléculaire, Université de Lyon-1, 43 Boulevard du 11 novembre 1918, F-69621 Villeurbanne, France;(2) Institut de Biologie Physico-Chimique, 13 rue Pierre et Marie Curie, F-75005 Paris, France;(3) Département de Chimie, Ecole Polytechnique, F-91128 Palaiseau Cedex, France |
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| 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.Dedicated to Professor J. Koutecký on the occasion of his 65th birthday |
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| Keywords: | Transition metals Bonding of carbon monoxide Configuration interaction |
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