Browsing Physics and Astronomy publications (MU) by Title "On the representation of the electric charge distribution in ethane for calculations of the molecular quadrupole moment and intermolecular electrostatic energy"
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On the representation of the electric charge distribution in ethane for calculations of the molecular quadrupole moment and intermolecular electrostatic energy
(American Institute of Physics, 1985)It is shown that a simple atom‐site monopole model is inferior to one which includes higher‐order local multipoles to represent the intramolecular charge distribution of ethane. Unlike the latter model, the local monopole ...