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Fluorides of ruthenium and chromium: Theoretical studies |
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| Authors: | A. Jarid M. Aaid Y. Legoux J. Merini M. Loudet D. Gonbeau G. Pfister-Guillouzo |
| Affiliation: | a Université de Pau et des Pays de l'Adour, Laboratoire de Physico-Chimie Moléculaire, URA 474, Avenue de l'Université, 64000 Pau, France b IPN, 91406 Orsay, France |
| Abstract: | The electronic and structural characteristics of CrF5, CrF4, RuF5 and RuF4 were studied. Ab initio (SCF-CI) calculations were performed with different structures and spin states for each complex. The favored conformation always corresponds to the highest multiplicity: doublet for CrF5 in D3h, triplet for CrF4 in Td, quadruplet for RuF5 in C4v and quintuplet for RuF4 in D4h symmetry. |
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