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Calculation of Coulombic energy for molecular crystals

✍ Scribed by Gramaccioli, C. M. ;Filippini, G.


Book ID
114522638
Publisher
International Union of Crystallography
Year
1979
Weight
642 KB
Volume
35
Category
Article
ISSN
0567-7394

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The self-consistent polarization field (SCPF) and Fourier transform methods of calculating the polarization energy of excess charges are compared. The SCPF method is extended (i) to treat molecules as a Set of submolecules rather than single points in the inner region around the charge, and (ii) to