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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Detalles Bibliográficos
Autores principales: Cohan, Norah Violeta, Iribarne, Julio Víctor, Weissmann, Mariana
Publicado: 1962
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00147672_v58_n_p490_Cohan
http://hdl.handle.net/20.500.12110/paper_00147672_v58_n_p490_Cohan
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00147672_v58_n_p490_Cohan
record_format dspace
spelling paper:paper_00147672_v58_n_p490_Cohan2023-06-08T14:37:50Z Electrostatic energies in ice and the formation of defects Cohan, Norah Violeta Iribarne, Julio Víctor Weissmann, Mariana 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. Fil:Cohan, N.V. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Iribarne, J.V. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Weissmann, M. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 1962 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00147672_v58_n_p490_Cohan http://hdl.handle.net/20.500.12110/paper_00147672_v58_n_p490_Cohan
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description 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.
author Cohan, Norah Violeta
Iribarne, Julio Víctor
Weissmann, Mariana
spellingShingle Cohan, Norah Violeta
Iribarne, Julio Víctor
Weissmann, Mariana
Electrostatic energies in ice and the formation of defects
author_facet Cohan, Norah Violeta
Iribarne, Julio Víctor
Weissmann, Mariana
author_sort Cohan, Norah Violeta
title Electrostatic energies in ice and the formation of defects
title_short Electrostatic energies in ice and the formation of defects
title_full Electrostatic energies in ice and the formation of defects
title_fullStr Electrostatic energies in ice and the formation of defects
title_full_unstemmed Electrostatic energies in ice and the formation of defects
title_sort electrostatic energies in ice and the formation of defects
publishDate 1962
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00147672_v58_n_p490_Cohan
http://hdl.handle.net/20.500.12110/paper_00147672_v58_n_p490_Cohan
work_keys_str_mv AT cohannorahvioleta electrostaticenergiesiniceandtheformationofdefects
AT iribarnejuliovictor electrostaticenergiesiniceandtheformationofdefects
AT weissmannmariana electrostaticenergiesiniceandtheformationofdefects
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