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- W2014316894 abstract "We have separated the electrostatic potential of a molecule into two parts: an atomic-like part, which is expanded in spherical harmonics around each nucleus, plus an overlap part, expanded in ellipsoidal harmonics around each pair of nuclei. Neglect of the penetration effect in these expansions yields a superposition of point and line multipoles. We have studied the penetration effect for the case of the hydrogen molecules and suggest an approximation for the elliptical penetration effect as a screening factor in the electrostatic potential." @default.
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- W2014316894 date "1989-12-01" @default.
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- W2014316894 title "The effect of penetration on the multipole and multistreak expansions of molecular electrostatic potentials" @default.
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- W2014316894 doi "https://doi.org/10.1002/qua.560360607" @default.
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