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231224s2014 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.23703
|2 doi
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|a pubmed24n0803.xml
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|a eng
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|a Wenzel, Jan
|e verfasserin
|4 aut
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|a 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
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|c 2014
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Completed 18.05.2015
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|a Date Revised 03.09.2014
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2014 Wiley Periodicals, Inc.
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|a 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
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|a Journal Article
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|a CVS-ADC(2)
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|a NEXAFS
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|a PTCDA
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|a acenaphthenequinone
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|a bithiophene
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|a core-excited states
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|a electronic structure theory
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|a organic electronics
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|a porphin
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|a thymine
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|a x-ray absorption spectroscopy
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|a Wormit, Michael
|e verfasserin
|4 aut
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|a Dreuw, Andreas
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 35(2014), 26 vom: 05. Okt., Seite 1900-15
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:35
|g year:2014
|g number:26
|g day:05
|g month:10
|g pages:1900-15
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|u http://dx.doi.org/10.1002/jcc.23703
|3 Volltext
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