Electronic Structure of Several Thermodynamically Stable Dications

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1995

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Ohio State University

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The dications ScN++,TiN++,VN++, and CrN++ are thermodynamically stable and possess several low-lying electronic states. We have studied these systems, using MCSCF and MCSCF+1+2 levels of theory, and will discuss the nature of the bonding in these systems. Additionally, we will report the dissociation energies, bond lengths, and vibrational frequencies for a variety of electronic states.

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Author Institution: Michigan State University, East Lansing, MI 48824-1322

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http://hdl.handle.net/1811/29597

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1990-1999