An orbital localization criterion based on the topological analysis of the electron localization function

Ofelia B. Oña, Diego R. Alcoba, William Tiznado, Alicia Torre, Luis Lain

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

8 Citas (Scopus)

Resumen

This work proposes a new molecular orbital localization procedure. The approach is based on the decomposition of the overlap matrix in accordance with the partitioning of the three-dimensional physical space into basins with clear chemical meaning arising from the topological analysis of the electron localization function. The procedure is computationally inexpensive, provides a straightforward interpretation of the resulting orbitals in terms of their localization indices and basin occupancies, and preserves the σ/π-separability in planar N-electron systems. The localization algorithm is tested on selected molecular systems.

Idioma originalInglés
Páginas (desde-hasta)1401-1408
Número de páginas8
PublicaciónInternational Journal of Quantum Chemistry
Volumen113
N.º9
DOI
EstadoPublicada - 5 may 2013

Áreas temáticas de ASJC Scopus

  • Óptica y física atómica y molecular
  • Física de la materia condensada
  • Química física y teórica

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