title: The electronic structure and bonding of AlNAl.
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.
authors.affiliation: Laboratory 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
authors.forename: Apostolos
authors.initials: A
authors.lastname: Kalemos
authors.forename: Aristides
authors.initials: A
authors.lastname: Mavridis