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- W2012216278 abstract "Calculations have been made of the electric field gradient at the proton in H2+ and H2 with single-center wavefunctions, where the expansion center is at one of the protons, or at the midpoint. In all cases, the electric field gradients are in good agreement with experiment; although, for a given amount of computational effort, the midpoint expansions appear superior. Apparently this is due, in part at least, to the fact that a large contribution to the electric field gradient comes from the electrons in the bonding region." @default.
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- W2012216278 date "1967-07-01" @default.
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- W2012216278 title "Calculations of Electric Field Gradients in H2+ and H2 Using Single-Center Wavefunctions" @default.
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- W2012216278 doi "https://doi.org/10.1063/1.1711893" @default.
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