Electronic Structure of Several Thermodynamically Stable Dications
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Date
1995
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Publisher
Ohio State University
Abstract
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.
Description
Author Institution: Michigan State University, East Lansing, MI 48824-1322