Electrostatic energies in ice and the formation of defects
A simple theoretical model for the water molecule was used to calculate electrostatic energies in ice. The energies of the hydrogen bond and of the valence defects were obtained, in reasonable agreement with experiment. The assumption was made that when a D defect is produced both molecules involved...
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| Autores principales: | , , , |
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| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00147672_v58_n_p490_Cohan |
| Aporte de: |
| Sumario: | A simple theoretical model for the water molecule was used to calculate electrostatic energies in ice. The energies of the hydrogen bond and of the valence defects were obtained, in reasonable agreement with experiment. The assumption was made that when a D defect is produced both molecules involved rotate as rigid bodies, so as to decrease the repulsion between the hydrogens. Electrostatic calculations based on the same model were performed for ionic defects in the ice lattice and their hydration energies were obtained. The influence of the orientation of molecules along a certain axis (polarized structures) on the lattice energies was investigated. The effect turned out to be negligible within the approximation of the model. |
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