Molecular orbital study of ionic defects in ice

The potential energy for the diffusion of positive and negative defects in ice is calculated by a SCF-MOLCAO procedure. The resulting height of the potential energy barrier for positive defects is much lower than for negative ones, thus explaining qualitatively the greater mobility of the H 3O+ ions...

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Autores principales: Weissmann, Mariana, Cohan, Norah Violeta
Publicado: 1965
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v43_n1_p124_Weissmann
http://hdl.handle.net/20.500.12110/paper_00219606_v43_n1_p124_Weissmann
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00219606_v43_n1_p124_Weissmann
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spelling paper:paper_00219606_v43_n1_p124_Weissmann2023-06-08T14:44:34Z Molecular orbital study of ionic defects in ice Weissmann, Mariana Cohan, Norah Violeta The potential energy for the diffusion of positive and negative defects in ice is calculated by a SCF-MOLCAO procedure. The resulting height of the potential energy barrier for positive defects is much lower than for negative ones, thus explaining qualitatively the greater mobility of the H 3O+ ions. It is also found that the potential-energy heights are very sensitive to the distance between the oxygens, the diffusion being greater when the oxygens are nearer. The results obtained suggest therefore that the diffusion of positive defects is correlated to the vibrations of the lattice. Fil:Weissmann, M. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Cohan, N.V. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 1965 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v43_n1_p124_Weissmann http://hdl.handle.net/20.500.12110/paper_00219606_v43_n1_p124_Weissmann
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description The potential energy for the diffusion of positive and negative defects in ice is calculated by a SCF-MOLCAO procedure. The resulting height of the potential energy barrier for positive defects is much lower than for negative ones, thus explaining qualitatively the greater mobility of the H 3O+ ions. It is also found that the potential-energy heights are very sensitive to the distance between the oxygens, the diffusion being greater when the oxygens are nearer. The results obtained suggest therefore that the diffusion of positive defects is correlated to the vibrations of the lattice.
author Weissmann, Mariana
Cohan, Norah Violeta
spellingShingle Weissmann, Mariana
Cohan, Norah Violeta
Molecular orbital study of ionic defects in ice
author_facet Weissmann, Mariana
Cohan, Norah Violeta
author_sort Weissmann, Mariana
title Molecular orbital study of ionic defects in ice
title_short Molecular orbital study of ionic defects in ice
title_full Molecular orbital study of ionic defects in ice
title_fullStr Molecular orbital study of ionic defects in ice
title_full_unstemmed Molecular orbital study of ionic defects in ice
title_sort molecular orbital study of ionic defects in ice
publishDate 1965
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v43_n1_p124_Weissmann
http://hdl.handle.net/20.500.12110/paper_00219606_v43_n1_p124_Weissmann
work_keys_str_mv AT weissmannmariana molecularorbitalstudyofionicdefectsinice
AT cohannorahvioleta molecularorbitalstudyofionicdefectsinice
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