Electronic Structure of Several Thermodynamically Stable Dications

TL;DRAbstract

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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