An ab initio study of the electronic structure of boron arsenide, BAs

作者：Magoulas Ilias^*; Kalemos Apostolos

来源：Journal of Chemical Physics, 2013, 139(15): 154309.

DOI：10.1063/1.4824886

The completely unexplored BAs diatomic has been thoroughly studied by high level multireference variational ab initio methods. Potential energy curves for 42 molecular states dissociating to the first four asymptotic channels and covering an energy range of 5.8 eV have been constructed revealing an interesting morphology and a rich spectroscopy. The ground state is of (3)Pi symmetry while its first excited (1)Sigma(+) state lies similar to 8 kcal/mol higher. A general feature of the potential curves is the presence of avoided crossings that challenge the validity of the Born Oppenheimer approximation.

• 出版日期2013-10-21