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.
Joint Institute for Computational Sciences, University of Tennessee-Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.
Apostolos
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Kalemos
Thom H
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Dunning
Aristides
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Mavridis