Molecular orbital study of ionic defects in ice

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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, M., Cohan, N.V.
Formato: JOUR
Acceso en línea: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 todo:paper_00219606_v43_n1_p124_Weissmann
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spelling todo:paper_00219606_v43_n1_p124_Weissmann2023-10-03T14:24:44Z Molecular orbital study of ionic defects in ice Weissmann, M. Cohan, N.V. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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.
format JOUR
author Weissmann, M.
Cohan, N.V.
spellingShingle Weissmann, M.
Cohan, N.V.
Molecular orbital study of ionic defects in ice
author_facet Weissmann, M.
Cohan, N.V.
author_sort Weissmann, M.
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
url http://hdl.handle.net/20.500.12110/paper_00219606_v43_n1_p124_Weissmann
work_keys_str_mv AT weissmannm molecularorbitalstudyofionicdefectsinice
AT cohannv molecularorbitalstudyofionicdefectsinice
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