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- W2003602206 abstract "For SiF, low-lying 2Π, 4Π, 2Σ+, 4Σ+, 2Σ−, 4Σ−, 2Δ, and 4Δ states were studied by configuration-interaction methods, using a double-zeta plus polarization basis set with 4s, 4pσ, 4pπ, and 5pπ Rydberg orbitals. Potential energy curves and spectroscopic constants for 17 stable valence and Rydberg states are given. The lowest 2Σ− state is repulsive. There is good agreement with known spectroscopic constants. Besides A2Σ+, another semidiffuse state, 14Π, is predicted. For the isoelectronic PO molecule, 2π → 3π valence excitations lie below Rydberg excitations, such that 22Π of PO derives from 2π → 3π, whereas 22Π of SiF derives from 3π → 4pπ. Dipole moments of X2Π and A2Σ+ at their respective Re, and the radiative lifetime of A2Σ+ were calculated. For SiF+, many electronic states were investigated, but only two, the X1Σ+ ground state and 13Π are found to be stable. The ionization energy of SiF is calculated to be 6.87 eV (adiabatic) and 7.05 eV (vertical)." @default.
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- W2003602206 date "1987-03-01" @default.
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- W2003602206 title "Electronic states of SiF and SiF+: Configuration-interaction studies" @default.
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- W2003602206 doi "https://doi.org/10.1016/0022-2852(87)90216-5" @default.
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