An orbital localization criterion based on the theory of "fuzzy" atoms

Mostrar todas las versiones(2)

This work proposes a new procedure for localizing molecular and natural orbitals. The localization criterion presented here is based on the partitioning of the overlap matrix into atomic contributions within the theory of "fuzzy" atoms. Our approach has several advantages over other scheme...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C.
Formato: JOUR
Materias:
"fuzzy" atoms
Orbital localization criterion
Algorithms
Atoms
Molecular dynamics
Atomic orbital
Planar systems
Atomic physics
algorithm
article
chemical model
computer simulation
mathematical computing
quantum theory
Computer Simulation
Mathematical Computing
Models, Chemical
Quantum Theory
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01928651_v27_n5_p596_Alcoba
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
Sumario:This work proposes a new procedure for localizing molecular and natural orbitals. The localization criterion presented here is based on the partitioning of the overlap matrix into atomic contributions within the theory of "fuzzy" atoms. Our approach has several advantages over other schemes: it is computationally inexpensive, preserves the σ/π-separability in planar systems and provides a straightforward interpretation of the resulting orbitals in terms of their localization indices and atomic occupancies. The corresponding algorithm has been implemented and its efficiency tested on selected molecular systems. © 2006 Wiley Periodicals, Inc.

Ejemplares similares