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The computation of Λ-doublet splittings in diatomic 2Π electronic states has become almost routine with accuracies of 1% obtainable for light hydrides. The spin−doubling which occurs in 2Σ states has received less attention: the only example seriously studied is HF+. Here this work is extended to CaH.
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HLA and Chronic Active Hepatitis (CAH)
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Theoretical study of the lowest electronic states of CaH and CaH+ molecules
Chemical Physics, 1992Abstract The 15 lowest states of CaH and the 14 lowest states of CaH + have been calculated using a non-empirical effective core potential for the Ne-like core electrons of Ca. Full valence configuration interaction calculations were followed by the inclusion of intershell effects via a recently proposed core polarization potential.
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