Abstract
The electrostatic energy of crystalline LiCHO2.D2O has been calculated with three sets of net atomic charges. These sets have been obtained from ab initio and extended Hückel calculations as well as by the method of Tsirel'son & Ozerov [Soy. Phys. Crystallogr. (1979), 24, 662-666] from the X-ray electron density. It is shown that only the 'experimental' set of net atomic charges provides good agreement with the experimental evaluation of the lattice energy for LiCHO2. D2O.
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