A simple method for the prediction of the orientation of H2O molecules in ionic crystal

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F18%3A00499283" target="_blank" >RIV/68378271:_____/18:00499283 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1107/S1600576718008567" target="_blank" >http://dx.doi.org/10.1107/S1600576718008567</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1107/S1600576718008567" target="_blank" >10.1107/S1600576718008567</a>

Result language
angličtina
Original language name
A simple method for the prediction of the orientation of H2O molecules in ionic crystal
Original language description
A robust and fast method is presented that provides a simple real-space convergent solution for identifying equilibrium orientations of crystallization H2O molecules in ionic crystals, on the basis of zero net torque. The predicted H2O orientations constrained by rotational equilibrium are compared with neutron scattering experiments and/or ab initio density functional theory (DFT) calculations. The comparison shows that predicted and observed H2O orientations are consistent, demonstrating the reliability of the reported torque method.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10504 - Mineralogy

Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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