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- W1979099505 abstract "The 13 lowest-lying electronic states of a new diatomic molecule, BeC, are described theoretically for the first time using the multireference single and double excitations configuration interaction approach. Potential energy curves are presented for all the states as well as a description of the electronic structure characterizing each of them. Dissociation and vertical excitation energies, and dipole moment functions complete the electronic structure description. Vibrational and rotational levels spacings, on the other hand, allowed the calculation of a whole set of spectroscopic constants characterizing each state. In its ground state, a 3Σ−, this molecule is more strongly bound (De=2.39 eV) than the recently described species BeN (De=1.34 eV) but still less strongly bound than BeO (De=4.69 eV) and BeF (De=5.82 eV). The first excited triplet state (3Π) shows an avoided crossing at short internuclear distances which should certainly reflect in perturbative effects in its spectrum. A distinctive feature is also the existence of a very low-lying strongly bound quintet state." @default.
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- W1979099505 date "1993-06-01" @default.
- W1979099505 modified "2023-10-16" @default.
- W1979099505 title "A theoretical study of the electronic structure and spectroscopic properties of a new diatomic molecule, BeC" @default.
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- W1979099505 doi "https://doi.org/10.1063/1.464484" @default.
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