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• W2897048435 abstract "Pump-probe near edge X-ray absorption fine structure (PP-NEXAFS) spectra of molecules offer insight into valence-excited states, even if optically dark. In PP-NEXAFS spectroscopy, the molecule is “pumped” by UV or visible light enforcing a valence excitation, followed by an X-ray “probe” exciting core electrons into (now) partially empty valence orbitals. Calculations of PP-NEXAFS have so far been done by costly, correlated wavefunction methods which are not easily applicable to medium-sized or large molecules. Here we propose an efficient, first principles method based on density functional theory in combination with the transition potential and ΔSCF methodology (TP-DFT/ΔSCF) to compute molecular ground state and PP-NEXAFS spectra. We apply the method to n → π* pump/O-K-edge NEXAFS probe spectroscopy of thymine (for which both experimental and other theoretical data exist) and to n → π* or π → π* pump/N-K-edge NEXAFS probe spectroscopies of trans- and cis-azobenzene." @default.
• W2897048435 created "2018-10-26" @default.
• W2897048435 creator A5006087952 @default.
• W2897048435 creator A5029932801 @default.
• W2897048435 creator A5061906414 @default.
• W2897048435 date "2018-10-11" @default.
• W2897048435 modified "2023-09-27" @default.
• W2897048435 title "An efficient first principles method for molecular pump-probe NEXAFS spectra: Application to thymine and azobenzene" @default.
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• W2897048435 doi "https://doi.org/10.1063/1.5050488" @default.
• W2897048435 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30316280" @default.
• W2897048435 hasPublicationYear "2018" @default.
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