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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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v34_n2_p401_Tschudi |
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todo:paper_00219606_v34_n2_p401_Tschudi2023-10-03T14:24:41Z Valence bond treatment on the B state of the hydrogen molecule Tschudi, C.S. Cohan, N.V. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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. |
| format |
JOUR |
| 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 |
| url |
http://hdl.handle.net/20.500.12110/paper_00219606_v34_n2_p401_Tschudi |
| work_keys_str_mv |
AT tschudics valencebondtreatmentonthebstateofthehydrogenmolecule AT cohannv valencebondtreatmentonthebstateofthehydrogenmolecule |
| _version_ |
1782026686213128192 |