Prediction of hydrogen positions in complex structures

被引：28

作者：

Milman, V

Winkler, B

机构：

[1] Univ Kiel, Inst Geowissensch, D-24098 Kiel, Germany

[2] Mol Simulat Inc, Cambridge CB5 8RE, England

来源：

ZEITSCHRIFT FUR KRISTALLOGRAPHIE | 2001年 / 216卷 / 02期

关键词：

D O I：

10.1524/zkri.216.2.99.20333

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

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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页码：99 / 104

页数：6

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