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- W1979076196 abstract "Calculations of NMR chemical shifts and shift derivatives upon bond extension have been carried out for the first- and second-row hydrides in the GIAO SCF using heavy atom triplet-split-valence bases. Small and positive shift derivatives obtain for species where they heavy atom is in the left-hand portion of the periodic row while large and negative shift derivatives are found in the right-hand portion. Ditchfield's polarization enhancement arguments provide a qualitative description of the behavior of the shift derivatives for these species as a function of nuclear charge." @default.
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- W1979076196 date "1986-12-01" @default.
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- W1979076196 title "NMR chemical shift bond length derivatives of the first- and second-row hydrides" @default.
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- W1979076196 doi "https://doi.org/10.1016/0301-0104(86)87096-3" @default.
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