Valence bond treatment on the B state of the hydrogen molecule

Mostrar todas las versiones(3)

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...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Tschudi, C.S., Cohan, N.V.
Formato:	Artículo publishedVersion
Publicado:	1961
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_00219606_v34_n2_p401_Tschudi https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v34_n2_p401_Tschudi_oai
Aporte de:	Repositorio Digital de la Universidad de Buenos Aires (UBA) de Universidad de Buenos Aires

id	I28-R145-paper_00219606_v34_n2_p401_Tschudi_oai
record_format	dspace
spelling	I28-R145-paper_00219606_v34_n2_p401_Tschudi_oai2024-08-16 Tschudi, C.S. Cohan, N.V. 1961 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. application/pdf http://hdl.handle.net/20.500.12110/paper_00219606_v34_n2_p401_Tschudi info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar The Journal of Chemical Physics 1961;34(2):401-404 Valence bond treatment on the B state of the hydrogen molecule 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_v34_n2_p401_Tschudi_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 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.
format	Artículo Artículo publishedVersion
author	Tschudi, C.S. Cohan, N.V.
spellingShingle	Tschudi, C.S. Cohan, N.V. Valence bond treatment on the B state of the hydrogen molecule
author_facet	Tschudi, C.S. Cohan, N.V.
author_sort	Tschudi, C.S.
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	http://hdl.handle.net/20.500.12110/paper_00219606_v34_n2_p401_Tschudi https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v34_n2_p401_Tschudi_oai
work_keys_str_mv	AT tschudics valencebondtreatmentonthebstateofthehydrogenmolecule AT cohannv valencebondtreatmentonthebstateofthehydrogenmolecule
_version_	1809356748034670592

Valence bond treatment on the B state of the hydrogen molecule

Ejemplares similares