$C_{60}$ AND $C_{60} M$ COMPLEXES; THEORETICAL TREATMENT OF ELECTRONIC STRUCTURE, IONIZATION POTENTIALS, AND EXCITATION ENERGIES

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1991

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Ohio State University

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Restricted Hartree-Fock ab initio calculations using relativistic core potentials were performed on $C_{60}$ and $C_{60} M$ (M=K, Ca, Mn, Cs, Ba, La, Eu, U) complexes with M as the central metal atom. The icosahedral symmetry was used to great advantage in the calculations. The ground and excited states of both neutral complexes and their positive ions were studies, and the population analyses for the ground states of the complexes were obtained. The $C_{50}$ cage accepts one or two electrons from metal atoms in a formal sense, but the actual charge is usually less. Electrons in large-radius s orbitals on the metal atom tend to move outward to the carbon cage or inward to smaller-radius d orbitals on the metal atom. For the larger metal atoms, ionization occurs from a cage orbital so that the ionization potentials of these complexes are almost constant.""

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Author Institution: Department of Chemistry, The Ohio State University; Department of Chemistry, The Ohio State University, 120 West 18th Avenue; Department of Chemistry and Chemical Engineering, Stevens Institute of Technology

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