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Artículo

Studies of molecular dissociation by means of restricted and unrestricted treatments within the doubly occupied configuration interaction framework

Garcia, JavierIcon ; Oña, Ofelia BeatrizIcon ; Torre, Alicia; Lain, Luis; Alcoba, Diego RicardoIcon ; Massaccesi, Gustavo ErnestoIcon
Fecha de publicación: 03/2023
Editorial: John Wiley & Sons
Revista: International Journal of Quantum Chemistry
ISSN: 0020-7608
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
Física Atómica, Molecular y Química

Resumen

This work studies the performance of doubly occupied configuration interaction treatments based on the determination of wave functions and on the direct variational evaluation of two-electron reduced density matrices in both, restricted and unrestricted approaches. We describe potential energy curves and spin contamination curves predicted by these methods for (Formula presented.) -electron molecular systems in their electronic ground states, at internuclear distances lying in intervals from near equilibrium geometries to dissociation limits. The corresponding numerical determinations in terms of energies, expectation values of the (Formula presented.) -electron spin-squared operator, local spins, and electronic populations of the dissociation products are compared with those provided by the full configuration interaction procedure. An analysis of these results allows us to assess the abilities of the restricted and unrestricted methodologies and to illuminate the advantages and shortcomings of each of these treatments.
Palabras clave: LOCAL SPIN , REDUCED DENSITY MATRIX , RESTRICTED TREATMENTS , UNRESTRICTED TREATMENTS , VARIATIONAL METHODS
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info:eu-repo/semantics/restrictedAccess 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/11336/226942
URL: https://onlinelibrary.wiley.com/doi/10.1002/qua.27119
DOI: http://dx.doi.org/10.1002/qua.27119
Colecciones
Articulos(IFIBA)
Articulos de INST.DE FISICA DE BUENOS AIRES
Articulos(IFLP)
Articulos de INST.DE FISICA LA PLATA
Articulos(IMAS)
Articulos de INSTITUTO DE INVESTIGACIONES MATEMATICAS "LUIS A. SANTALO"
Articulos(INIFTA)
Articulos de INST.DE INV.FISICOQUIMICAS TEORICAS Y APLIC.
Citación
Garcia, Javier; Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis; Alcoba, Diego Ricardo; et al.; Studies of molecular dissociation by means of restricted and unrestricted treatments within the doubly occupied configuration interaction framework; John Wiley & Sons; International Journal of Quantum Chemistry; 123; 14; 3-2023; 1-10
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