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A System for Tracking Down Hydrogen Positions in Crystal Structures |
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| Authors: | Tomas K Hirsch |
| Abstract: | Hydrogen conformations in Ta6Br12(H2O)6]X2 · trans — Ta6Br12(OH)4(H2O)2] · 18H2O (X = Cl or Br), Ta6Br12(H2O)6]8 · (ZnBr4)8 · 96H2O, Na6RuO2{TeO4(OH)2}2] · 16H2O, and Na5Ag{TeO4(OH)2}2] · 16H2O were modeled from a set of simple rules. The systems are quite complex, but subsequent energy optimizations show that it is possible to make quite good predictions of where the hydrogen atoms are situated. |
| Keywords: | Hydrogen coordinates Crystal structures |