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Calculating core-level excitations and x-ray absorption spectra of medium-sized closed-shell molecules with the algebraic-diagrammatic construction scheme for the polarization propagator

Core-level excitations are generated by absorption of high-energy radiation such as X-rays. To describe these energetically high-lying excited states theoretically, we have implemented a variant of the algebraic-diagrammatic construction scheme of second-order ADC(2) by applying the core-valence sep...

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Bibliographic Details
Main Authors: Wenzel, Jan (Author) , Wormit, Michael (Author) , Dreuw, Andreas (Author)
Format: Article (Journal)
Language:English
Published: 7 August 2014
In: Journal of computational chemistry
Year: 2014, Volume: 35, Issue: 26, Pages: 1900-1915
ISSN:1096-987X
DOI:10.1002/jcc.23703
Online Access:Verlag, Volltext: http://dx.doi.org/10.1002/jcc.23703
Verlag, Volltext: http://onlinelibrary.wiley.com/doi/10.1002/jcc.23703/abstract
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Author Notes:Jan Wenzel, Michael Wormit, and Andreas Dreuw
Description
Summary:Core-level excitations are generated by absorption of high-energy radiation such as X-rays. To describe these energetically high-lying excited states theoretically, we have implemented a variant of the algebraic-diagrammatic construction scheme of second-order ADC(2) by applying the core-valence separation (CVS) approximation to the ADC(2) working equations. Besides excitation energies, the CVS-ADC(2) method also provides access to properties of core-excited states, thereby allowing for the calculation of X-ray absorption spectra. To demonstrate the potential of our implementation of CVS-ADC(2), we have chosen medium-sized molecules as examples that have either biological importance or find application in organic electronics. The calculated results of CVS-ADC(2) are compared with standard TD-DFT/B3LYP values and experimental data. In particular, the extended variant, CVS-ADC(2)-x, provides the most accurate results, and the agreement between the calculated values and experiment is remarkable. © 2014 Wiley Periodicals, Inc.
Item Description:Gesehen am 12.12.2017
Physical Description:Online Resource
ISSN:1096-987X
DOI:10.1002/jcc.23703

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