Core and Valence Excitations in Resonant X-ray Spectroscopy using Restricted Excitation Window Time-dependent Density Functional Theory
Abstract
We report simulations of X-ray absorption near edge structure (XANES), resonant inelastic X-ray scattering (RIXS) and 1D stimulated X-ray Raman spectroscopy (SXRS) signals of cysteine at the oxygen, nitrogen and sulfur K and L2,3 edges. The simulated XANES signals from the restricted window time-dependent density functional theory (REW-TDDFT) and the static exchange (STEX) method are compared with experiments, showing that REW-TDDFT is more accurate and computationally less expensive than STEX. Simulated RIXS and 1D SXRS signals from REW-TDDFT give some insights on the correlation of different excitations in the molecule.
- Authors:
- Publication Date:
- Research Org.:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1059203
- Report Number(s):
- PNNL-SA-90759
46003; KP1704020
- DOE Contract Number:
- AC05-76RL01830
- Resource Type:
- Journal Article
- Journal Name:
- Journal of Chemical Physics, 137(19):Article No. 194306
- Additional Journal Information:
- Journal Name: Journal of Chemical Physics, 137(19):Article No. 194306
- Country of Publication:
- United States
- Language:
- English
- Subject:
- Excitations; spectroscopy; Time-dependent Density Functional Theory; X-ray scattering; Environmental Molecular Sciences Laboratory
Citation Formats
Zhang, Yu, Biggs, Jason D, Healion, Daniel, Govind, Niranjan, and Mukamel, Shaul. Core and Valence Excitations in Resonant X-ray Spectroscopy using Restricted Excitation Window Time-dependent Density Functional Theory. United States: N. p., 2012.
Web. doi:10.1063/1.4766356.
Zhang, Yu, Biggs, Jason D, Healion, Daniel, Govind, Niranjan, & Mukamel, Shaul. Core and Valence Excitations in Resonant X-ray Spectroscopy using Restricted Excitation Window Time-dependent Density Functional Theory. United States. https://doi.org/10.1063/1.4766356
Zhang, Yu, Biggs, Jason D, Healion, Daniel, Govind, Niranjan, and Mukamel, Shaul. 2012.
"Core and Valence Excitations in Resonant X-ray Spectroscopy using Restricted Excitation Window Time-dependent Density Functional Theory". United States. https://doi.org/10.1063/1.4766356.
@article{osti_1059203,
title = {Core and Valence Excitations in Resonant X-ray Spectroscopy using Restricted Excitation Window Time-dependent Density Functional Theory},
author = {Zhang, Yu and Biggs, Jason D and Healion, Daniel and Govind, Niranjan and Mukamel, Shaul},
abstractNote = {We report simulations of X-ray absorption near edge structure (XANES), resonant inelastic X-ray scattering (RIXS) and 1D stimulated X-ray Raman spectroscopy (SXRS) signals of cysteine at the oxygen, nitrogen and sulfur K and L2,3 edges. The simulated XANES signals from the restricted window time-dependent density functional theory (REW-TDDFT) and the static exchange (STEX) method are compared with experiments, showing that REW-TDDFT is more accurate and computationally less expensive than STEX. Simulated RIXS and 1D SXRS signals from REW-TDDFT give some insights on the correlation of different excitations in the molecule.},
doi = {10.1063/1.4766356},
url = {https://www.osti.gov/biblio/1059203},
journal = {Journal of Chemical Physics, 137(19):Article No. 194306},
number = ,
volume = ,
place = {United States},
year = {Wed Nov 21 00:00:00 EST 2012},
month = {Wed Nov 21 00:00:00 EST 2012}
}
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