Comparison of the electron localization function and deformation electron density maps for selected earth materials

G. V. Gibbs, D. F. Cox, N. L. Ross, T. D. Crawford, Robert T Downs, J. B. Burt

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

The electron localization function (ELF) and experimental and theoretical deformation electron density maps are compared for several earth materials and one representative molecule. The number and arrangement of the localized one-electron probability density domains generated in a mapping of the ELF correspond to the number and arrangement of the localized electron density domains generated in a mapping of the deformation electron density distribution, a correspondence that suggests that the two fields are homeomorphically related. As a homeomorphic relationship has been established previously between the Laplacian of the electron density distribution and the ELF, the relationship suggests that the deformation electron density distribution is also homeomorphically related to the Laplacian of the distribution.

Original languageEnglish (US)
Pages (from-to)10022-10027
Number of pages6
JournalJournal of Physical Chemistry A
Volume109
Issue number44
DOIs
StatePublished - Nov 10 2005

Fingerprint

Electronic density of states
Carrier concentration
Earth (planet)
Electrons
density distribution
electrons
Molecules
molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Comparison of the electron localization function and deformation electron density maps for selected earth materials. / Gibbs, G. V.; Cox, D. F.; Ross, N. L.; Crawford, T. D.; Downs, Robert T; Burt, J. B.

In: Journal of Physical Chemistry A, Vol. 109, No. 44, 10.11.2005, p. 10022-10027.

Research output: Contribution to journalArticle

Gibbs, G. V. ; Cox, D. F. ; Ross, N. L. ; Crawford, T. D. ; Downs, Robert T ; Burt, J. B. / Comparison of the electron localization function and deformation electron density maps for selected earth materials. In: Journal of Physical Chemistry A. 2005 ; Vol. 109, No. 44. pp. 10022-10027.
@article{7f8fa5d1181a40d68ceed6597c759f83,
title = "Comparison of the electron localization function and deformation electron density maps for selected earth materials",
abstract = "The electron localization function (ELF) and experimental and theoretical deformation electron density maps are compared for several earth materials and one representative molecule. The number and arrangement of the localized one-electron probability density domains generated in a mapping of the ELF correspond to the number and arrangement of the localized electron density domains generated in a mapping of the deformation electron density distribution, a correspondence that suggests that the two fields are homeomorphically related. As a homeomorphic relationship has been established previously between the Laplacian of the electron density distribution and the ELF, the relationship suggests that the deformation electron density distribution is also homeomorphically related to the Laplacian of the distribution.",
author = "Gibbs, {G. V.} and Cox, {D. F.} and Ross, {N. L.} and Crawford, {T. D.} and Downs, {Robert T} and Burt, {J. B.}",
year = "2005",
month = "11",
day = "10",
doi = "10.1021/jp052661u",
language = "English (US)",
volume = "109",
pages = "10022--10027",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "44",

}

TY - JOUR

T1 - Comparison of the electron localization function and deformation electron density maps for selected earth materials

AU - Gibbs, G. V.

AU - Cox, D. F.

AU - Ross, N. L.

AU - Crawford, T. D.

AU - Downs, Robert T

AU - Burt, J. B.

PY - 2005/11/10

Y1 - 2005/11/10

N2 - The electron localization function (ELF) and experimental and theoretical deformation electron density maps are compared for several earth materials and one representative molecule. The number and arrangement of the localized one-electron probability density domains generated in a mapping of the ELF correspond to the number and arrangement of the localized electron density domains generated in a mapping of the deformation electron density distribution, a correspondence that suggests that the two fields are homeomorphically related. As a homeomorphic relationship has been established previously between the Laplacian of the electron density distribution and the ELF, the relationship suggests that the deformation electron density distribution is also homeomorphically related to the Laplacian of the distribution.

AB - The electron localization function (ELF) and experimental and theoretical deformation electron density maps are compared for several earth materials and one representative molecule. The number and arrangement of the localized one-electron probability density domains generated in a mapping of the ELF correspond to the number and arrangement of the localized electron density domains generated in a mapping of the deformation electron density distribution, a correspondence that suggests that the two fields are homeomorphically related. As a homeomorphic relationship has been established previously between the Laplacian of the electron density distribution and the ELF, the relationship suggests that the deformation electron density distribution is also homeomorphically related to the Laplacian of the distribution.

UR - http://www.scopus.com/inward/record.url?scp=28144456275&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=28144456275&partnerID=8YFLogxK

U2 - 10.1021/jp052661u

DO - 10.1021/jp052661u

M3 - Article

VL - 109

SP - 10022

EP - 10027

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 44

ER -