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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1965
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v43_n1_p124_Weissmann https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v43_n1_p124_Weissmann_oai |
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I28-R145-paper_00219606_v43_n1_p124_Weissmann_oai2024-08-16 Weissmann, M. Cohan, N.V. 1965 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. application/pdf http://hdl.handle.net/20.500.12110/paper_00219606_v43_n1_p124_Weissmann info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar The Journal of Chemical Physics 1965;43(1):124-126 Molecular orbital study of ionic defects in ice info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v43_n1_p124_Weissmann_oai |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-145 |
| collection |
Repositorio Digital de la Universidad de Buenos Aires (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 |
Artículo Artículo publishedVersion |
| 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 |
| publishDate |
1965 |
| url |
http://hdl.handle.net/20.500.12110/paper_00219606_v43_n1_p124_Weissmann https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v43_n1_p124_Weissmann_oai |
| work_keys_str_mv |
AT weissmannm molecularorbitalstudyofionicdefectsinice AT cohannv molecularorbitalstudyofionicdefectsinice |
| _version_ |
1809356973027622912 |