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- W2048616441 abstract "State-averaged complete active space MCSCF (CASSCF) followed by second-order configuration interaction (SOCI) calculations are carried out on 28 low-lying electronic states of NbH. The ground state of NbH is found to be of 5Δ symmetry (Re = 1.787 Å, ωe = 1750 cm−1, μe = 2.20 D, De = 2.67 eV) with a very low-lying excited state of 5Π symmetry (Te = 720 cm−1). There are 14 low-lying bound states below 10 000 cm−1. Many dipole-allowed transitions are predicted for NbH which are yet to be observed. An intense 5Δ(II) ↔ 5Δ transition is predicted in the 21 000 ± 2000 cm−1 region. Mulliken population analyses reveal that the low-lying electronic states of NbH are very ionic (Nb+H−)." @default.
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- W2048616441 date "1990-12-01" @default.
- W2048616441 modified "2023-09-24" @default.
- W2048616441 title "Spectroscopic properties and potential energy curves of 28 electronic states of NbH" @default.
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- W2048616441 doi "https://doi.org/10.1016/0022-2852(90)90212-9" @default.
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