Local functional derivative of the total energy and the shell structure in atoms and molecules

R. Pino; A. J. Markvoort; R. A. Van Santen; P. A.J. Hilbers

doi:10.1016/S0166-1280(03)00555-4

Local functional derivative of the total energy and the shell structure in atoms and molecules

R. Pino, A. J. Markvoort, R. A. Van Santen, P. A.J. Hilbers

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

The full and local Thomas-Fermi-Dirac energy functional derivatives are evaluated at Hartree-Fock densities for several atoms and molecules. These functions are interpreted as local chemical potentials and related mainly to kinetic energy functional derivatives. They are able to reveal the shell structure of atoms, and the resulting radial extrema are compared with the ones obtained from the radial density, the average electrostatic potential, and the Laplacian of the density. Correlation between the values of the local potentials and chemical reactivity in molecules is suggested.

Original language	English (US)
Pages (from-to)	91-98
Number of pages	8
Journal	Journal of Molecular Structure: THEOCHEM
Volume	638
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(03)00555-4
State	Published - Oct 24 2003

Keywords

Density-functional theory
Statistical model calculations
Theory of electronic structure

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/S0166-1280(03)00555-4

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title = "Local functional derivative of the total energy and the shell structure in atoms and molecules",

abstract = "The full and local Thomas-Fermi-Dirac energy functional derivatives are evaluated at Hartree-Fock densities for several atoms and molecules. These functions are interpreted as local chemical potentials and related mainly to kinetic energy functional derivatives. They are able to reveal the shell structure of atoms, and the resulting radial extrema are compared with the ones obtained from the radial density, the average electrostatic potential, and the Laplacian of the density. Correlation between the values of the local potentials and chemical reactivity in molecules is suggested.",

keywords = "Density-functional theory, Statistical model calculations, Theory of electronic structure",

author = "R. Pino and Markvoort, {A. J.} and {Van Santen}, {R. A.} and Hilbers, {P. A.J.}",

note = "Funding Information: One of the authors (RP) would like to thank X. Rozanska for discussions. The authors acknowledge partial support from Stichting voor Fundamenteel Onderzoek der Materie, The Netherlands. Copyright: Copyright 2018 Elsevier B.V., All rights reserved.",

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AU - Pino, R.

AU - Markvoort, A. J.

AU - Van Santen, R. A.

AU - Hilbers, P. A.J.

N1 - Funding Information: One of the authors (RP) would like to thank X. Rozanska for discussions. The authors acknowledge partial support from Stichting voor Fundamenteel Onderzoek der Materie, The Netherlands. Copyright: Copyright 2018 Elsevier B.V., All rights reserved.

PY - 2003/10/24

Y1 - 2003/10/24

N2 - The full and local Thomas-Fermi-Dirac energy functional derivatives are evaluated at Hartree-Fock densities for several atoms and molecules. These functions are interpreted as local chemical potentials and related mainly to kinetic energy functional derivatives. They are able to reveal the shell structure of atoms, and the resulting radial extrema are compared with the ones obtained from the radial density, the average electrostatic potential, and the Laplacian of the density. Correlation between the values of the local potentials and chemical reactivity in molecules is suggested.

AB - The full and local Thomas-Fermi-Dirac energy functional derivatives are evaluated at Hartree-Fock densities for several atoms and molecules. These functions are interpreted as local chemical potentials and related mainly to kinetic energy functional derivatives. They are able to reveal the shell structure of atoms, and the resulting radial extrema are compared with the ones obtained from the radial density, the average electrostatic potential, and the Laplacian of the density. Correlation between the values of the local potentials and chemical reactivity in molecules is suggested.

KW - Density-functional theory

KW - Statistical model calculations

KW - Theory of electronic structure

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JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

SN - 0166-1280

IS - 1-3

ER -

Local functional derivative of the total energy and the shell structure in atoms and molecules

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