Molecular orbital study of the hydrogen bond in ice

An SCF-MO-LCAO calculation for the four electrons involved in the straight hydrogen bond in ice is performed using a limited set of Slater-type orbitals. The energy of the four electrons plus the interaction between the "core potentials" is calculated as a function of the position of the p...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Weissmann, Mariana, Cohan, Norah Violeta
Publicado: 1965
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v43_n1_p119_Weissmann
http://hdl.handle.net/20.500.12110/paper_00219606_v43_n1_p119_Weissmann
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00219606_v43_n1_p119_Weissmann
record_format dspace
spelling paper:paper_00219606_v43_n1_p119_Weissmann2023-06-08T14:44:34Z Molecular orbital study of the hydrogen bond in ice Weissmann, Mariana Cohan, Norah Violeta An SCF-MO-LCAO calculation for the four electrons involved in the straight hydrogen bond in ice is performed using a limited set of Slater-type orbitals. The energy of the four electrons plus the interaction between the "core potentials" is calculated as a function of the position of the proton along the line joining the oxygens. The energy of the hydrogen bond is obtained-8.2 kcal/mole-in good agreement with experiment. Electrostatic and delocalization contributions to the energy of the hydrogen bond are in excellent agreement with previous theoretical estimates. The potential energy for the motion of the proton results in a very asymmetric curve, with only one minimum. The dipole moment increases from 1.68 D for a free water molecule to 2.40 D thus confirming previous estimates. 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_p119_Weissmann http://hdl.handle.net/20.500.12110/paper_00219606_v43_n1_p119_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 An SCF-MO-LCAO calculation for the four electrons involved in the straight hydrogen bond in ice is performed using a limited set of Slater-type orbitals. The energy of the four electrons plus the interaction between the "core potentials" is calculated as a function of the position of the proton along the line joining the oxygens. The energy of the hydrogen bond is obtained-8.2 kcal/mole-in good agreement with experiment. Electrostatic and delocalization contributions to the energy of the hydrogen bond are in excellent agreement with previous theoretical estimates. The potential energy for the motion of the proton results in a very asymmetric curve, with only one minimum. The dipole moment increases from 1.68 D for a free water molecule to 2.40 D thus confirming previous estimates.
author Weissmann, Mariana
Cohan, Norah Violeta
spellingShingle Weissmann, Mariana
Cohan, Norah Violeta
Molecular orbital study of the hydrogen bond in ice
author_facet Weissmann, Mariana
Cohan, Norah Violeta
author_sort Weissmann, Mariana
title Molecular orbital study of the hydrogen bond in ice
title_short Molecular orbital study of the hydrogen bond in ice
title_full Molecular orbital study of the hydrogen bond in ice
title_fullStr Molecular orbital study of the hydrogen bond in ice
title_full_unstemmed Molecular orbital study of the hydrogen bond in ice
title_sort molecular orbital study of the hydrogen bond in ice
publishDate 1965
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v43_n1_p119_Weissmann
http://hdl.handle.net/20.500.12110/paper_00219606_v43_n1_p119_Weissmann
work_keys_str_mv AT weissmannmariana molecularorbitalstudyofthehydrogenbondinice
AT cohannorahvioleta molecularorbitalstudyofthehydrogenbondinice
_version_ 1768544672230146048

Ejemplares similares