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• W2034776750 abstract "SCF and large scale MRCI calculations using quasi-relativistic energy-adjusted ab initio pseudopotentials for Yb treating the 4f orbitals explicitly in the valence space together with extended basis sets have been performed for low-lying electronic states of YbH and YbF in the ΛS-coupling scheme. Spin-orbit coupling was treated by means of energy-adjusted ab initio spin-orbit operators in connection with quasi-relativistic DGCI calculations in the intermediate coupling scheme. The results for the YbH 4f14σ2σ1 2Σ+ (Ω=12) and YbF 4f14σ2σ2π4σ1 2Σ+ (Ω=12) ground states (YbH: Re=2.074 Å, D0=1.43 eV, ωe=1276 cm−1, YbF: Re=2.045 Å, D0=4.87 eV, ωe=492 cm−1) are in excellent agreement with available experimental data (YbH: Re=2.053 Å, D0⩽1.93 eV or ⩽ 1.55 eV, ωe=1249 cm−1; YbF: Re=2.016 Å, D0=4.80 eV or > 5.36 eV, ωe=502 cm−1). A combination of inexpensive pseudopotential molecular orbital calculations including the 4f orbitals in the pseudopotential core and subsequent ligand field calculations for the 4f shell is proposed and shown to yield results in satisfactory agreement with those of higher level calculations." @default.
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• W2034776750 date "1992-09-01" @default.
• W2034776750 modified "2023-09-23" @default.
• W2034776750 title "Ab initio pseudopotential study of YbH and YbF" @default.
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• W2034776750 doi "https://doi.org/10.1016/0301-0104(92)80039-x" @default.
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