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 | English |
---|---|
Páginas (desde-hasta) | 104-111 |
Número de páginas | 8 |
Publicación | Chemical Physics Letters |
Volumen | 506 |
N.º | 1-3 |
DOI | |
Estado | Published - 11 abr 2011 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Physics and Astronomy(all)
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The dual descriptor : Working equations applied on electronic open-shell molecular systems. / Martínez Araya, Jorge Ignacio.
En: Chemical Physics Letters, Vol. 506, N.º 1-3, 11.04.2011, p. 104-111.Resultado de la investigación: Article
TY - JOUR
T1 - The dual descriptor
T2 - Working equations applied on electronic open-shell molecular systems
AU - Martínez Araya, Jorge Ignacio
PY - 2011/4/11
Y1 - 2011/4/11
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=79953221422&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2011.02.051
DO - 10.1016/j.cplett.2011.02.051
M3 - Article
AN - SCOPUS:79953221422
VL - 506
SP - 104
EP - 111
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-3
ER -