Non-empirical pseudopotentials (PSIBMOL algorithm) for molecular calculations: The Rh2Cl2(CO)4 complex |
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| Authors: | Alain Serafini René Poilblanc Jean-François Labarre Jean-Claude Barthelat |
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| Affiliation: | (1) Laboratoire de Chimie de Coordination du CNRS, 205 Route de Narbonne, F-31030 Toulouse Cedex, France;(2) Laboratoire de Physique Quantique, Université Paul Sabatier, 118 Route de Narbonne, F-31077 Toulouse Cedex, France |
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| Abstract: | The electronic structure of Rh2Cl2(CO)4 in the ground state is computed using the recently proposed PSIBMOL (Pseudo-potentials + IBMOL/H) formalism. The drawing of the total and differential isoelectronic contour maps supports the idea that there does not exist any rhodium-rhodium bond in such a binuclear complex, the origins of the preferred bent conformation having to be found elsewhere. |
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| Keywords: | Rh2Cl2(CO)4 Non-empirical pseudopotentials |
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