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- Title
Symmetry breaking of BNB (−,0,+): Analysis from non-adiabatic interaction.
- Authors
Mondal, Rintu; Debnath, Manosi; Mukhopadhyay, Debasis
- Abstract
State-average complete active space self-consistent field (SA-CASSCF) calculation followed by multi-reference configuration interaction (MRCI) treatment of low-lying states of BNB radical, cation as well as anion have been undertaken in order to estimate the non-adiabatic coupling terms (NACT) between different pairs of the low-lying states. Numerical values of NACT's have been used to analyze the possibility of symmetry breaking of different states of the taken species.
- Subjects
SYMMETRY breaking; JAHN-Teller effect; RADICALS (Chemistry)
- Publication
Journal of Chemical Sciences, 2023, Vol 135, Issue 3, p1
- ISSN
0974-3626
- Publication type
Article
- DOI
10.1007/s12039-023-02166-1