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Title: Extracting the electronic structure signal from X-ray and electron scattering in the gas phase
X-ray and electron scattering from free gas-phase molecules is examined using the independent atom model (IAM) andab initioelectronic structure calculations. The IAM describes the effect of the molecular geometry on the scattering, but does not account for the redistribution of valence electrons due to, for instance, chemical bonding. By examining the total,i.e.energy-integrated, scattering from three molecules, fluoroform (CHF3), 1,3-cyclohexadiene (C6H8) and naphthalene (C10H8), the effect of electron redistribution is found to predominantly reside at small-to-medium values of the momentum transfer (q≤ 8 Å−1) in the scattering signal, with a maximum percent difference contribution at 2 ≤q≤ 3 Å−1. A procedure to determine the molecular geometry from the large-qscattering is demonstrated, making it possible to more clearly identify the deviation of the scattering from the IAM approximation at small and intermediateqand to provide a measure of the effect of valence electronic structure on the scattering signal.  more » « less
Award ID(s):
1953839
PAR ID:
10498471
Author(s) / Creator(s):
; ;
Publisher / Repository:
Journal of Synchrotron Radiation
Date Published:
Journal Name:
Journal of Synchrotron Radiation
Volume:
31
Issue:
2
ISSN:
1600-5775
Page Range / eLocation ID:
303 to 311
Subject(s) / Keyword(s):
x-ray scattering electron scattering molecular structures electron density distribution
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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