On symmetry breaking in BNB: real or artifactual?
The ground state of the linear BNB molecule has been examined with multireference-based ab initio methods coupled with quantitative basis sets. Previous computational studies on BNB, even those using highly correlated single reference-based methods, e.g., the CCSD(T) and BDT methods, suggested that the two BN bond lengths were unequal. In this paper, the BN(X 3Pi) + B(2Pu) potential energy curve is constructed using a state-averaged multireference-based correlated method (SA-CASSCF+PT2). The four lowest states of BN were included in the state averaging procedure. These calculations reveal no symmetry breaking along the antisymmetric stretching mode of the molecule.
Kalemos
Apostolos
A
Joint Institute for Computational Sciences, University of Tennessee-Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.
Dunning
Thom H
TH
Mavridis
Aristides
A