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• W2201637920 abstract "Ab initio all-electron relativistic calculations of the low-lying excited states of Si2+ have been performed at MRCI+Q/AVQZ level. The calculated electronic states, including 12 doublet and 12 quartet Λ–S states, are correlated to the dissociation limit of Si(3Pg) + Si+(2Pu). Spin–orbit interaction is taken into account via the state interaction approach with the full Breit-Pauli Hamiltonian, which causes the entire 24 Λ–S states to split into 54 Ω states. This is the first time that spin–orbit coupling (SOC) calculation has been performed on Si2+. The obtained potential energy curves (PECs) of Λ–S and Ω states are respectively depicted with the aid of the avoided crossing rule between the same symmetry. The spectroscopic constants of the bound Λ–S and Ω states are determined, and excellent agreements with the latest theoretical results are achieved." @default.
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• W2201637920 date "2013-11-01" @default.
• W2201637920 modified "2023-10-05" @default.
• W2201637920 title "Ab initio calculation on the low-lying excited states of cation including spin–orbit coupling" @default.
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• W2201637920 doi "https://doi.org/10.1016/j.chemphys.2013.09.002" @default.
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