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 | |
Estado | Publicada - 11 abr. 2011 |
Áreas temáticas de ASJC Scopus
- Química física y teórica
- Física y astronomía (todo)