Chambaud, G.

Guichemerre, M.

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John von Neumann Institute for ComputingElectronic Structure of MX and MX2 Systems(M = Cu, Ag, Au, X = F, Cl, Br)M. Guichemerre, G. Chambaudpublished inModern Methods and Algorithms of Quantum Chemistry,J. Grotendorst (Ed.), John von Neumann Institute for Computing,Ju¨lich, NIC Series, Vol. 2, ISBN 3-00-005746-3, p. 26, 2000.c© 2000 by John von Neumann Institute for ComputingPermission to make digital or hard copies of portions of this work forpersonal or classroom use is granted provided that the copies are notmade or distributed for profit or commercial advantage and that copiesbear this notice and the full citation on the first page. To copy otherwiserequires prior specific permission by the publisher mentioned above.http://www.fz-juelich.de/nic-series/Electronic structure of MX and MX2 systems(M = Cu, Ag, Au, X = F, Cl, Br)M. Guichemerre, G. ChambaudLaboratoire de Chimie ThéoriqueUniversité de Marne−la Vallée, FrancePotential energy functions of systems including a metal atom, and one or two halogenatoms (MX or MX2), have been studied by ab−initio calculations.In the present study, relativistic pseudo−potentials optimized in the group of H. Stoll(University of Stuttgart) were used. All molecular systems of interest were studied withsimilar linear space of configurations, considering only the highest two occupied electronshells. MRCI potential functions of the low−lying electronic singlet and triplet states, thedipole moment functions and the spectroscopic constants were calculated for the nine MXmolecules. The results are compared with existing experimental data and previous theoreticalcalculations. The energy gap between the ground state and the excited states increases as theionic character of the metal−halogen bond decreases, going from Cu to Au, whatever thehalogen is.Collinear cuts of the potential energy functions for MX2 systems were obtained at theCCSD(T) or at the MRCI level of theory. Calculations of the three dimension potentialenergy functions and of the geometry dependence of the spin−orbit coupling for the lowestdoublet states are in progress.

Electronic Structure of MX and MX2 Systems(M = Cu, Ag, Au, X = F, Cl, Br)

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Electronic Structure of MX and MX2 Systems(M = Cu, Ag, Au, X = F, Cl, Br)

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