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Electron localization function at the correlated level

The electron localization function (ELF) has been proven so far a valuable tool to determine the location of electron pairs. Because of that, the ELF has been widely used to understand the nature of the chemical bonding and to discuss the mechanism of chemical reactions. Up to now, most applications of the ELF have been performed with monodeterminantal methods and only few attempts to calculate this function for correlated wave functions have been carried out. Here, a formulation of ELF valid for mono- and multiconfigurational wave functions is given and compared with previous recently reported approaches. The method described does not require the use of the homogeneous electron gas to define the ELF, at variance with the ELF definition given by Becke. The effect of the electron correlation in the ELF, introduced by means of configuration interaction with singles and doubles calculations, is discussed in the light of the results derived from a set of atomic and molecular systems

American Institute of Physics

Author: Matito i Gras, Eduard
Silvi, Bernard
Duran i Portas, Miquel
Solà i Puig, Miquel
Abstract: The electron localization function (ELF) has been proven so far a valuable tool to determine the location of electron pairs. Because of that, the ELF has been widely used to understand the nature of the chemical bonding and to discuss the mechanism of chemical reactions. Up to now, most applications of the ELF have been performed with monodeterminantal methods and only few attempts to calculate this function for correlated wave functions have been carried out. Here, a formulation of ELF valid for mono- and multiconfigurational wave functions is given and compared with previous recently reported approaches. The method described does not require the use of the homogeneous electron gas to define the ELF, at variance with the ELF definition given by Becke. The effect of the electron correlation in the ELF, introduced by means of configuration interaction with singles and doubles calculations, is discussed in the light of the results derived from a set of atomic and molecular systems
Document access: http://hdl.handle.net/2072/116583
Language: eng
Publisher: American Institute of Physics
Rights: Tots els drets reservats
Subject: Electrons
Enllaços químics
Funcions d’ona
Gas d’electrons
Quàntums, Teoria dels
Teoria cinètica dels gasos
Chemical bonds
Electron gas
Kinetic theory of gases
Quantum theory
Wave functions
Title: Electron localization function at the correlated level
Type: info:eu-repo/semantics/article
Repository: Recercat

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