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Title: Retrieving transient conformational molecular structure information from inner-shell photoionization of laser-aligned molecules

Abstract

We discuss a scheme to retrieve transient conformational molecular structure information using photoelectron angular distributions (PADs) that have averaged over partial alignments of isolated molecules. The photoelectron is pulled out from a localized inner-shell molecular orbital by an X-ray photon. We show that a transient change in the atomic positions from their equilibrium will lead to a sensitive change in the alignment-averaged PADs, which can be measured and used to retrieve the former. Exploiting the experimental convenience of changing the photon polarization direction, we show that it is advantageous to use PADs obtained from multiple photon polarization directions. Lastly, a simple single-scattering model is proposed and benchmarked to describe the photoionization process and to do the retrieval using a multiple-parameter fitting method.

Authors:
 [1];  [1];  [2];  [3];  [1]
  1. Kansas State Univ., Manhattan, KS (United States)
  2. Nanjing Univ. of Science and Technology, Jiangsu (People's Republic of China)
  3. Texas A & M Univ., College Station, TX (United States)
Publication Date:
Research Org.:
Kansas State Univ., Manhattan, KS (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1255121
Alternate Identifier(s):
OSTI ID: 1461106
Grant/Contract Number:  
FG02-86ER13491
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 6; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; atomic and molecular interactions with photons; attosecond science

Citation Formats

Wang, Xu, Le, Anh -Thu, Yu, Chao, Lucchese, R. R., and Lin, C. D.. Retrieving transient conformational molecular structure information from inner-shell photoionization of laser-aligned molecules. United States: N. p., 2016. Web. doi:10.1038/srep23655.
Wang, Xu, Le, Anh -Thu, Yu, Chao, Lucchese, R. R., & Lin, C. D.. Retrieving transient conformational molecular structure information from inner-shell photoionization of laser-aligned molecules. United States. doi:10.1038/srep23655.
Wang, Xu, Le, Anh -Thu, Yu, Chao, Lucchese, R. R., and Lin, C. D.. Wed . "Retrieving transient conformational molecular structure information from inner-shell photoionization of laser-aligned molecules". United States. doi:10.1038/srep23655. https://www.osti.gov/servlets/purl/1255121.
@article{osti_1255121,
title = {Retrieving transient conformational molecular structure information from inner-shell photoionization of laser-aligned molecules},
author = {Wang, Xu and Le, Anh -Thu and Yu, Chao and Lucchese, R. R. and Lin, C. D.},
abstractNote = {We discuss a scheme to retrieve transient conformational molecular structure information using photoelectron angular distributions (PADs) that have averaged over partial alignments of isolated molecules. The photoelectron is pulled out from a localized inner-shell molecular orbital by an X-ray photon. We show that a transient change in the atomic positions from their equilibrium will lead to a sensitive change in the alignment-averaged PADs, which can be measured and used to retrieve the former. Exploiting the experimental convenience of changing the photon polarization direction, we show that it is advantageous to use PADs obtained from multiple photon polarization directions. Lastly, a simple single-scattering model is proposed and benchmarked to describe the photoionization process and to do the retrieval using a multiple-parameter fitting method.},
doi = {10.1038/srep23655},
journal = {Scientific Reports},
number = ,
volume = 6,
place = {United States},
year = {Wed Mar 30 00:00:00 EDT 2016},
month = {Wed Mar 30 00:00:00 EDT 2016}
}

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Cited by: 4 works
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Works referenced in this record:

Femtosecond X-ray protein nanocrystallography
journal, February 2011

  • Chapman, Henry N.; Fromme, Petra; Barty, Anton
  • Nature, Vol. 470, Issue 7332, p. 73-77
  • DOI: 10.1038/nature09750