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

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

Áreas temáticas de ASJC Scopus

  • Química física y teórica
  • Física y astronomía (todo)

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