INIFTA   05425
INSTITUTO DE INVESTIGACIONES FISICO-QUIMICAS TEORICAS Y APLICADAS
Unidad Ejecutora - UE
artículos
Título:
An Orbital Localization Criterion Based on the Topological Analysis of the Electron Localization Function
Autor/es:
O.B. OÑA; D.R. ALCOBA; W. TIZNADO; A. TORRE; L. LAIN
Revista:
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Editorial:
JOHN WILEY & SONS INC
Referencias:
Lugar: New York; Año: 2013 vol. 113 p. 1401 - 1408
ISSN:
0020-7608
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 sigma/pi-separability in planar N-electron systems. The localization algorithm is tested on selected molecular systems.