Home > Research > Publications & Outputs > Negative Electron Affinities from DFT: Fluorina...

Research

Links

Text available via DOI:

Keywords

View graph of relations

Negative Electron Affinities from DFT: Fluorination of Ethylene

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Published

Standard

Negative Electron Affinities from DFT: Fluorination of Ethylene. / Peach, Michael J. G.; De Proft, Frank; Tozer, David J.
In: The Journal of Physical Chemistry Letters, Vol. 1, No. 19, 07.10.2010, p. 2826-2831.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Peach, MJG, De Proft, F & Tozer, DJ 2010, 'Negative Electron Affinities from DFT: Fluorination of Ethylene', The Journal of Physical Chemistry Letters, vol. 1, no. 19, pp. 2826-2831. https://doi.org/10.1021/jz101052q

APA

Peach, M. J. G., De Proft, F., & Tozer, D. J. (2010). Negative Electron Affinities from DFT: Fluorination of Ethylene. The Journal of Physical Chemistry Letters, 1(19), 2826-2831. https://doi.org/10.1021/jz101052q

Vancouver

Peach MJG, De Proft F, Tozer DJ. Negative Electron Affinities from DFT: Fluorination of Ethylene. The Journal of Physical Chemistry Letters. 2010 Oct 7;1(19):2826-2831. doi: 10.1021/jz101052q

Author

Peach, Michael J. G. ; De Proft, Frank ; Tozer, David J. / Negative Electron Affinities from DFT: Fluorination of Ethylene. In: The Journal of Physical Chemistry Letters. 2010 ; Vol. 1, No. 19. pp. 2826-2831.

Bibtex

@article{75e3dbb85b8e49e1aceae8f2262d5208,
title = "Negative Electron Affinities from DFT: Fluorination of Ethylene",
abstract = "Four simple density functional theory methods are investigated to assess how well they can describe subtle variations in negative vertical electron affinities arising due to the successive fluorination of ethylene, where the magnitude of the variations is well below the absolute accuracy of the methods. Three of the approaches (two based on Koopmans' theorem and one using a potential wall) are able to describe the trends in the affinities using both compact and very diffuse basis sets. The best results are obtained using the potential wall. The fourth approach uses a conventional energy difference evaluation, which is only applicable when the basis set is compact; the breakdown upon addition of diffuse functions is strikingly illustrated. The results are interpreted in terms of the apatial extent of the relevant orbitals and the signs and values of the orbital energies. The study highlights the potential predictive value of simple DFT methods for describing trends in negative affinities.",
keywords = "APPROXIMATION, DENSITY-FUNCTIONAL THEORY, APPLICABILITY, ENERGY, HARDNESS, IONS, TEMPORARY ANION STATES",
author = "Peach, {Michael J. G.} and {De Proft}, Frank and Tozer, {David J.}",
year = "2010",
month = oct,
day = "7",
doi = "10.1021/jz101052q",
language = "English",
volume = "1",
pages = "2826--2831",
journal = "The Journal of Physical Chemistry Letters",
issn = "1948-7185",
publisher = "American Chemical Society",
number = "19",

}

RIS

TY - JOUR

T1 - Negative Electron Affinities from DFT: Fluorination of Ethylene

AU - Peach, Michael J. G.

AU - De Proft, Frank

AU - Tozer, David J.

PY - 2010/10/7

Y1 - 2010/10/7

N2 - Four simple density functional theory methods are investigated to assess how well they can describe subtle variations in negative vertical electron affinities arising due to the successive fluorination of ethylene, where the magnitude of the variations is well below the absolute accuracy of the methods. Three of the approaches (two based on Koopmans' theorem and one using a potential wall) are able to describe the trends in the affinities using both compact and very diffuse basis sets. The best results are obtained using the potential wall. The fourth approach uses a conventional energy difference evaluation, which is only applicable when the basis set is compact; the breakdown upon addition of diffuse functions is strikingly illustrated. The results are interpreted in terms of the apatial extent of the relevant orbitals and the signs and values of the orbital energies. The study highlights the potential predictive value of simple DFT methods for describing trends in negative affinities.

AB - Four simple density functional theory methods are investigated to assess how well they can describe subtle variations in negative vertical electron affinities arising due to the successive fluorination of ethylene, where the magnitude of the variations is well below the absolute accuracy of the methods. Three of the approaches (two based on Koopmans' theorem and one using a potential wall) are able to describe the trends in the affinities using both compact and very diffuse basis sets. The best results are obtained using the potential wall. The fourth approach uses a conventional energy difference evaluation, which is only applicable when the basis set is compact; the breakdown upon addition of diffuse functions is strikingly illustrated. The results are interpreted in terms of the apatial extent of the relevant orbitals and the signs and values of the orbital energies. The study highlights the potential predictive value of simple DFT methods for describing trends in negative affinities.

KW - APPROXIMATION

KW - DENSITY-FUNCTIONAL THEORY

KW - APPLICABILITY

KW - ENERGY

KW - HARDNESS

KW - IONS

KW - TEMPORARY ANION STATES

U2 - 10.1021/jz101052q

DO - 10.1021/jz101052q

M3 - Journal article

VL - 1

SP - 2826

EP - 2831

JO - The Journal of Physical Chemistry Letters

JF - The Journal of Physical Chemistry Letters

SN - 1948-7185

IS - 19

ER -