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

Resultado de la investigación: Article

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 originalEnglish
Páginas (desde-hasta)104-111
Número de páginas8
PublicaciónChemical Physics Letters
Volumen506
N.º1-3
DOI
EstadoPublished - 11 abr 2011

Huella dactilar

Molecular orbitals
Molecules
molecular orbitals
electronics
molecules
carbenes
Ground state
Density functional theory
density functional theory
formalism
ground state
carbene

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Citar esto

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abstract = "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.",
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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.

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