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dc.contributor.author
Ferrón, Alejandro  
dc.contributor.author
Serra, Pablo  
dc.date.available
2021-05-19T21:28:12Z  
dc.date.issued
2006-12  
dc.identifier.citation
Ferrón, Alejandro; Serra, Pablo; Evaluation of two-center, two-electron integrals; American Chemical Society; Journal of Chemical Theory and Computation; 2; 2; 12-2006; 306-311  
dc.identifier.issn
1549-9618  
dc.identifier.uri
http://hdl.handle.net/11336/132300  
dc.description.abstract
We present a new analytic treatment of two-electron integrals over two-center integrals including correlation (interelectronic distance) explicitly in the wave function. All the integrals needed for the evaluation of the matrix elements of any diatomic two-electron molecule are obtained as analytic recursion expressions. As an application of this method in molecular physics, we calculate the value of the ground-state energy and equilibrium internuclear distance of the hydrogen molecule in the Born-Oppenheimer approximation.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
American Chemical Society  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Two-center two-electron systems  
dc.subject
Exact calculations  
dc.subject.classification
Física Atómica, Molecular y Química  
dc.subject.classification
Ciencias Físicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
Evaluation of two-center, two-electron integrals  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2021-04-23T16:45:10Z  
dc.identifier.eissn
1549-9626  
dc.journal.volume
2  
dc.journal.number
2  
dc.journal.pagination
306-311  
dc.journal.pais
Estados Unidos  
dc.description.fil
Fil: Ferrón, Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina  
dc.description.fil
Fil: Serra, Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina  
dc.journal.title
Journal of Chemical Theory and Computation  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/ct0502662  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1021/ct0502662  

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