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
Copyright © 2014 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 35(2014), 26 vom: 05. Okt., Seite 1900-15 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2014
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article CVS-ADC(2) NEXAFS PTCDA acenaphthenequinone bithiophene core-excited states electronic structure theory organic electronics porphin mehr... |
| Zusammenfassung: | Copyright © 2014 Wiley Periodicals, Inc. 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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| Beschreibung: | Date Completed 18.05.2015 Date Revised 03.09.2014 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.23703 |