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Title: 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}
}