ELECTRON CORRELATION EFFECTS ON THE STRUCTURE OF Ti, V, Cr AND THEIR IONS AS STUDIED BY MANY-BODY PERTURBATION THEORY
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Publisher:Ohio State University
The role of electron correlation on the electronic structure of the first row transition metal atoms, Ti, V and Cr and their ions is studied using quasidegenerate many-body perturbation theory based upon an effective valence shell hamiltonian formalism. Second order effective Hamiltonian calculations yield reasonable agreement with experiment for most excitation energies of all the 3d4s valence states of Ti and V and their ions. The agreement is not as good for Cr and its ions. The contributions of various classes of excited configurations are studied in detail. The role of 3s and 3p core excitations and of excitations into the 4f virtual orbital are found to be substantial in the second order treatment.
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