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• W2929029997 abstract "For the alkali iodide molecules LiI, NaI, KI, and RbI, ab initio CASSCF/(MRCI+Q) calculations have been employed to investigate the adiabatic potential energy curves and the static dipole moment curves of the low-lying singlet and triplet electronic states in the representation 2S+1 Λ (+/−) . The spectroscopic constants T e , R e , ω e , B e , α e , the dipole moment μ e , and the dissociation energies D e have been computed for the bound states. Additionally, the percentage ionic character f ionic around the equilibrium position of the ground state and the (2) 1 Σ + state has been estimated. Using the canonical function approach, these calculations have been followed by a rovibrational calculation from which the rovibrational constants E v , B v , D v , and the abscissas of the turning points R min and R max for the investigated bound states are calculated." @default.
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• W2929029997 date "2020-01-01" @default.
• W2929029997 modified "2023-10-14" @default.
• W2929029997 title "Ab initio calculations of the XI molecules (X = Li, Na, K, Rb) with the ionicity and laser cooling analysis" @default.
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• W2929029997 doi "https://doi.org/10.1139/cjp-2018-0908" @default.
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