Valence bond treatment on the B state of the hydrogen molecule

The potential energy of the lowest 1 ∑u + state of the hydrogen molecule is given as a function of the internuclear distance. Calculations were carried out by the valence bond method using Slater 1s and 2p atomic Orbitals. Both ionic and covalent structures were considered. The 1s orbitals of the io...

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Autores principales: Tschudi, Carmen Sylvia, Cohan, Norah Violeta
Publicado: 1961
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v34_n2_p401_Tschudi
http://hdl.handle.net/20.500.12110/paper_00219606_v34_n2_p401_Tschudi
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00219606_v34_n2_p401_Tschudi
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spelling paper:paper_00219606_v34_n2_p401_Tschudi2023-06-08T14:44:32Z Valence bond treatment on the B state of the hydrogen molecule Tschudi, Carmen Sylvia Cohan, Norah Violeta The potential energy of the lowest 1 ∑u + state of the hydrogen molecule is given as a function of the internuclear distance. Calculations were carried out by the valence bond method using Slater 1s and 2p atomic Orbitals. Both ionic and covalent structures were considered. The 1s orbitals of the ionic and covalent functions included a variational parameter but the orbital exponent of the 2p orbital was kept constant. It is found that the introduction of the 2p orbital into the wave function results in a considerable improvement of the dissociation energy and that further the state is essentially covalent in character rather than ionic, as previously reported. Fil:Tschudi, C.S. 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. 1961 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v34_n2_p401_Tschudi http://hdl.handle.net/20.500.12110/paper_00219606_v34_n2_p401_Tschudi
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 of the lowest 1 ∑u + state of the hydrogen molecule is given as a function of the internuclear distance. Calculations were carried out by the valence bond method using Slater 1s and 2p atomic Orbitals. Both ionic and covalent structures were considered. The 1s orbitals of the ionic and covalent functions included a variational parameter but the orbital exponent of the 2p orbital was kept constant. It is found that the introduction of the 2p orbital into the wave function results in a considerable improvement of the dissociation energy and that further the state is essentially covalent in character rather than ionic, as previously reported.
author Tschudi, Carmen Sylvia
Cohan, Norah Violeta
spellingShingle Tschudi, Carmen Sylvia
Cohan, Norah Violeta
Valence bond treatment on the B state of the hydrogen molecule
author_facet Tschudi, Carmen Sylvia
Cohan, Norah Violeta
author_sort Tschudi, Carmen Sylvia
title Valence bond treatment on the B state of the hydrogen molecule
title_short Valence bond treatment on the B state of the hydrogen molecule
title_full Valence bond treatment on the B state of the hydrogen molecule
title_fullStr Valence bond treatment on the B state of the hydrogen molecule
title_full_unstemmed Valence bond treatment on the B state of the hydrogen molecule
title_sort valence bond treatment on the b state of the hydrogen molecule
publishDate 1961
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v34_n2_p401_Tschudi
http://hdl.handle.net/20.500.12110/paper_00219606_v34_n2_p401_Tschudi
work_keys_str_mv AT tschudicarmensylvia valencebondtreatmentonthebstateofthehydrogenmolecule
AT cohannorahvioleta valencebondtreatmentonthebstateofthehydrogenmolecule
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