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- W2604103162 abstract "Abstract The potential energy curves (PECs) of 20 low lying electronic states of SiP + cation are calculated by the internally contracted multi-reference configuration interaction approach. All the 20 low lying electronic states generated by the first two dissociation channels Si + ( 2 P u ) + P( 4 S u ) and Si + ( 2 P u ) + P( 2 D u ). The Davidson correction is taking into account in the calculation. Meanwhile, core-valence correlation and scalar relativistic corrections are included. All the PECs are extrapolated to the complete basis set limit. The spectroscopic parameters are evaluated for all the Λ-S bound states, and are compared with the measurements and other theoretical results. The vibrational properties of several weakly-bound states are determined. The Franck–Condon Factors and radiative lifetimes of transitions A 3 Π–X 3 Σ − , b 1 Π–X 3 Σ − and b 1 Π–a 1 Δ are predicted for further study. The transition dipole moments are calculated in this paper." @default.
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- W2604103162 date "2017-08-01" @default.
- W2604103162 modified "2023-10-08" @default.
- W2604103162 title "Accurate predictions of spectroscopic and molecular properties of 20 low lying electronic states of SiP + cation" @default.
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- W2604103162 doi "https://doi.org/10.1016/j.comptc.2017.03.029" @default.
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