Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals

Chemistry

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https://doi.org/10.1039/b912718f
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Keywords

EXCHANGE, HOLE STATES, HIGH-RESOLUTION, K-SHELL EXCITATION, ELECTRON-IMPACT, BLUE COPPER SITE, CORE-EXCITED STATES, LARGE MOLECULES, PHOTOABSORPTION SPECTRA, ENERGY-LOSS SPECTROSCOPY

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Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals. / Besley, Nicholas A.; Peach, Michael J. G.; Tozer, David J.
In: Physical Chemistry Chemical Physics, Vol. 11, No. 44, 2009, p. 10350-10358.

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

Bibtex

@article{331f2c1e860b42cb93715de3ddc65dde,

title = "Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals",

abstract = "We report calculations of core excitation energies and near-edge X-ray absorption fine structure (NEXAFS) spectra computed with time-dependent density functional theory (TDDFT). TDDFT with generalized gradient approximation and standard hybrid exchange-correlation functionals is known to underestimate core excitation energies. This failure is shown to be associated with the self-interaction error at short interelectronic distances. Short-range corrected hybrid functionals are shown to reduce the error in the computed core excitation energies for first and second row nuclei in a range of molecules to a level approaching that observed in more traditional excited states calculations in the ultraviolet region. NEXAFS spectra computed with the new functionals agree well with experiment and the pre-edge features in the NEXAFS spectra of plastocyanin are correctly predicted.",

keywords = "EXCHANGE, HOLE STATES, HIGH-RESOLUTION, K-SHELL EXCITATION, ELECTRON-IMPACT, BLUE COPPER SITE, CORE-EXCITED STATES, LARGE MOLECULES, PHOTOABSORPTION SPECTRA, ENERGY-LOSS SPECTROSCOPY",

author = "Besley, {Nicholas A.} and Peach, {Michael J. G.} and Tozer, {David J.}",

year = "2009",

doi = "10.1039/b912718f",

language = "English",

volume = "11",

pages = "10350--10358",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "Royal Society of Chemistry",

number = "44",

}

RIS

TY - JOUR

T1 - Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals

AU - Besley, Nicholas A.

AU - Peach, Michael J. G.

AU - Tozer, David J.

PY - 2009

Y1 - 2009

N2 - We report calculations of core excitation energies and near-edge X-ray absorption fine structure (NEXAFS) spectra computed with time-dependent density functional theory (TDDFT). TDDFT with generalized gradient approximation and standard hybrid exchange-correlation functionals is known to underestimate core excitation energies. This failure is shown to be associated with the self-interaction error at short interelectronic distances. Short-range corrected hybrid functionals are shown to reduce the error in the computed core excitation energies for first and second row nuclei in a range of molecules to a level approaching that observed in more traditional excited states calculations in the ultraviolet region. NEXAFS spectra computed with the new functionals agree well with experiment and the pre-edge features in the NEXAFS spectra of plastocyanin are correctly predicted.

AB - We report calculations of core excitation energies and near-edge X-ray absorption fine structure (NEXAFS) spectra computed with time-dependent density functional theory (TDDFT). TDDFT with generalized gradient approximation and standard hybrid exchange-correlation functionals is known to underestimate core excitation energies. This failure is shown to be associated with the self-interaction error at short interelectronic distances. Short-range corrected hybrid functionals are shown to reduce the error in the computed core excitation energies for first and second row nuclei in a range of molecules to a level approaching that observed in more traditional excited states calculations in the ultraviolet region. NEXAFS spectra computed with the new functionals agree well with experiment and the pre-edge features in the NEXAFS spectra of plastocyanin are correctly predicted.

KW - EXCHANGE

KW - HOLE STATES

KW - HIGH-RESOLUTION

KW - K-SHELL EXCITATION

KW - ELECTRON-IMPACT

KW - BLUE COPPER SITE

KW - CORE-EXCITED STATES

KW - LARGE MOLECULES

KW - PHOTOABSORPTION SPECTRA

KW - ENERGY-LOSS SPECTROSCOPY

U2 - 10.1039/b912718f

DO - 10.1039/b912718f

M3 - Journal article

VL - 11

SP - 10350

EP - 10358

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 44

ER -

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