The dual descriptor: Working equations applied on electronic open-shell molecular systems

Jorge Ignacio Martínez Araya

doi:10.1016/j.cplett.2011.02.051

The dual descriptor: Working equations applied on electronic open-shell molecular systems

Jorge Ignacio Martínez Araya

Facultad Ciencias Exactas

Resultado de la investigación: Contribución a una revista › Artículo

13 Citas (Scopus)

Resumen

Two hierarchical working equations to calculate the dual descriptor for electronic open-shell systems were deduced based on the formalism of the Conceptual Spin-Polarized Density-Functional Theory (SP-DFT). NO and O ₂ molecules were analyzed by taking into account their ground state multiplicities. The NO molecule has been used as a typical conventional example of a system with a doublet multiplicity presenting non-degenerate frontier molecular orbitals and the O₂ molecule has been considered as a typical example of a system with a triplet multiplicity presenting degenerate frontier molecular orbitals. One working equation was tested in carbenes.

Idioma original	Inglés
Páginas (desde-hasta)	104-111
Número de páginas	8
Publicación	Chemical Physics Letters
Volumen	506
N.º	1-3
DOI	https://doi.org/10.1016/j.cplett.2011.02.051
Estado	Publicada - 11 abr 2011

Áreas temáticas de ASJC Scopus

Química física y teórica
Física y astronomía (todo)

Acceder al documento

10.1016/j.cplett.2011.02.051

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Martínez Araya, J. I. (2011). The dual descriptor: Working equations applied on electronic open-shell molecular systems. Chemical Physics Letters, 506(1-3), 104-111. https://doi.org/10.1016/j.cplett.2011.02.051

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