Artículo

Evaluation of two-center, two-electron integrals

Ferrón, AlejandroIcon ; Serra, PabloIcon
Fecha de publicación: 12/2006
Editorial: American Chemical Society
Revista: Journal of Chemical Theory and Computation
ISSN: 1549-9618
e-ISSN: 1549-9626
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:

Resumen

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.
Palabras clave: Two-center two-electron systems , Exact calculations
 
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/132300
URL: https://pubs.acs.org/doi/abs/10.1021/ct0502662
DOI: https://doi.org/10.1021/ct0502662
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Articulos de INST.DE FISICA ENRIQUE GAVIOLA
Citación
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
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