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Published on: July 10, 2015
The electronic structure and bonding of AlNAl
Apostolos Kalemos1, Aristides Mavridis
1Laboratory of Physical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, P.O. Box 64 004, 157 10 Zografou, Athens, Greece. kalemos@chem.uoa.gr
Abstract:
We have studied 16 states, 7 doublets, and 9 quartets of the AlNAl isomer mainly through multireference methods and correlation consistent basis sets. We report equilibrium geometries, energetics, and dipole moments, whereas for a number of low lying states we have constructed dissociation AlN-Al potential energy profiles. For the same states we also analyze their bonding character using valence-bond-Lewis diagrams. Our results are consistent with the limited experimental data.
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