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AB INITIO CALCULATIONS OF DIRHENIUM COMPLEXES USING RELATIVISTIC EFFECTIVE CORE POTENTIALS

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/18176

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Title: AB INITIO CALCULATIONS OF DIRHENIUM COMPLEXES USING RELATIVISTIC EFFECTIVE CORE POTENTIALS
Creators: Blaudeau, Jean-Philippe; Ross, R. B.; Pitzer, Russell M.; Mougenot, Pierre; Benard, M.
Issue Date: 1990
Abstract: The complexes $C_{l2}(OH)_{2}ReReCl_{2}(PH_{3})_{2}$ and $Re_{2}Cl_{8}{^{-2}}$ were studied. Atomic basis sets were optimized for rhenium, chlorine, oxygen, and phosphorus for use with Christiansen effective core potentials. Hartree-Fock calculations for these complexes were performed. The known quadruple rhenium-rhenium bond was investigated and is under analysis in our present and future calculations. Recently the Ohio State graphical unitary group approach multi-configuration self-consistent field (MCSCF) and configuration interaction (Cl) programs have been modified to incorporate relativistic effective core potentials. A 252-configuration MCSCF calculation on the ground state of the latter complex showed the quadruple bond. Calculations on some excited states of this complex as well as states of the former complex are proceeding at this level. Final calculations will be at the Cl level and will include spin-orbit matrix elements.
URI: http://hdl.handle.net/1811/18176
Other Identifiers: 1990-RD-3
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