Molecular orbital study of the hydrogen bond in ice

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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...

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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_p119_Weissmann
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_00219606_v43_n1_p119_Weissmann2023-10-03T14:24:44Z Molecular orbital study of the hydrogen bond in ice Weissmann, M. Cohan, N.V. 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. 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_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.
format JOUR
author Weissmann, M.
Cohan, N.V.
spellingShingle Weissmann, M.
Cohan, N.V.
Molecular orbital study of the hydrogen bond in ice
author_facet Weissmann, M.
Cohan, N.V.
author_sort Weissmann, M.
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
url http://hdl.handle.net/20.500.12110/paper_00219606_v43_n1_p119_Weissmann
work_keys_str_mv AT weissmannm molecularorbitalstudyofthehydrogenbondinice
AT cohannv molecularorbitalstudyofthehydrogenbondinice
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