Milman, V. and Winkler, B. (2001) Prediction of hydrogen positions in complex structures. Zeitschrift Fur Kristallographie, 216 (2). pp. 99-104. DOI 10.1524/zkri.216.2.99.20333.

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 bends, satisfy basic crystal chemistry requirements and represent a substantial improvement over the experimentally measured ones.

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