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

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14 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)104-111
Number of pages8
JournalChemical Physics Letters
Volume506
Issue number1-3
DOIs
Publication statusPublished - 11 Apr 2011

ASJC Scopus subject areas

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

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