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Prediction of hydrogen positions in complex structures
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Victor Milman
Published/Copyright:
September 25, 2009
Abstract
The structures of a number of complex inorganic systems, including the positions of the hydrogen atoms, have been refined using ab initio density functional modeling of interatomic interactions. The calculated O–H, N–H, P–H bond lengths in various structures, as well as the geometry of various hydrogen bonds, satisfy basic crystal chemistry requirements and represent a substantial improvement over the experimentally measured ones.
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Published Online: 2009-9-25
Published in Print: 2001-2-1
© 2001 Oldenbourg Wissenschaftsverlag GmbH
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