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Periodic Table Of 3d-Metal Dimers And Their Ions, G. L. Gutsev, M. D. Mochena, P. Jena, C. W. Bauchlicher Jr., H. Partridge Iii
Periodic Table Of 3d-Metal Dimers And Their Ions, G. L. Gutsev, M. D. Mochena, P. Jena, C. W. Bauchlicher Jr., H. Partridge Iii
Physics Publications
The ground states of the mixed 3d-metal dimers TiV, TiCr, TiMn, TiFe, TiCo, TiNi, TiCu, TiZn, VCr, VMn, VFe, VCo, VNi, VCu, VZn, CrMn, CrFe, CrCo, CrNi, CrCu, CrZn, MnFe, MnCo, MnNi, MnCu, MnZn, FeCo, FeNi, FeCu, FeZn, CoNi, CoCu, CoZn, NiCu, NiZn, and CuZn along with their singly negatively and positively charged ions are assigned based on the results of computations using density functional theory with generalized gradient approximation for the exchange-correlation functional. Except for TiCo and CrMn, our assignment agrees with experiment. Computed spectroscopic constants (re,ωe,Do) are in fair agreement with experiment. The ground-state spin multiplicities of all …