The effects of oxidation state on the electronic structure of rare earth diatomic molecules in varying oxidation states were assessed via potential energy curves and dissociation energies using multireference computational methods. Higher level electron correlation methods were utilized to obtain accurate thermochemical data comparable to experimental values. Spin-orbit effects were also evaluated to determine the effect of relativity on the electronic structure and thermochemical properties of the molecules. The nature of the bonding and electronic structure between the molecules has been compared.

Electronic structure of diatomic rare earth species

249th National Meeting (2015)

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