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Crystal field parameters in a modified point charge model

✍ Scribed by Zygmunt Zolnierek


Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
658 KB
Volume
45
Category
Article
ISSN
0022-3697

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Electric field-derived point charges to
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## Abstract Because of the way the electrostatic potential is defined in a crystal, it is not possible to determine potential‐derived charges for atoms in a crystal. To overcome this limitation, we present a novel method for determining atomic charges for a molecule in a crystal based on a fit to t