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This work studied the potential energy curves of 22 Λ-S states, which were yielded from the first two dissociation limits, P(4Su)+S+(4Su) and P+(3Pg)+S(3Pg), of the PS+ cation. The potential energy curves were calculated employing the CASSCF method, which was followed by the internally contracted MRCI approach with Davidson correction. Core- valence correlation and scalar relativistic corrections...
The potential energy curves (PECs) were calculated for the 42 Ω states generated from the 21 Λ-S states (X4Σ−, A4Π, B4Σ−, a2Π, b2Σ−, c2Δ, d2Σ+, e2Π, 32Π, 42Π, 52Π, 22Σ−, 32Σ−, 22Σ+, 32Σ+, 22Δ, 32Δ, 14Σ+, 24Π, 14Δ and 12Φ), which originated from the lowest two dissociation channels, B(2Pu)+C(3Pg) and B(2Pu)+C(1Dg), of the BC molecule. The PECs were calculated for internuclear separations from 0.08...
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