title: Revisiting the symmetry breaking in the X̃(2)Σu (+) state of BNB.
abstract: In agreement with our previous work [A. Kalemos, J. Chem. Phys. 138, 224302 (2013)], we established the centrosymmetric nature of the ground BNB state by means of the Restricted Coupled Cluster Singles and Doubles + Perturbative Triples (RCCSD(T)) computational method. We have also studied the symmetry adapted or broken behavior at the Configuration Interaction Singles and Doubles (CISD), CISD + Davidson Correction (CISD + Q), and RCCSD(T) computational levels based on various solutions of the Restricted Hartree-Fock (RHF) equations. Our theoretical conclusions are in agreement with the experimental results concerning the structure of the titled species.
authors.affiliation: Department of Chemistry, Laboratory of Physical Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis, Athens 157 71, Hellas.
authors.forename: Apostolos
authors.initials: A
authors.lastname: Kalemos