Revisiting the symmetry breaking in the X̃(2)Σu (+) state of BNB.
نویسنده
چکیده
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.
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ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 144 23 شماره
صفحات -
تاریخ انتشار 2016