Investigation of chromophore-chromophore interaction by electro-optic measurements, linear dichroism, x-ray scattering, and density-functional calculations

2005 ◽  
Vol 72 (3) ◽  
Author(s):  
D. Apitz ◽  
R. P. Bertram ◽  
N. Benter ◽  
W. Hieringer ◽  
J. W. Andreasen ◽  
...  
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Linear Dichroism ◽  
X Ray ◽  
X Ray Scattering ◽  
Chromophore Interaction ◽  
Electro Optic ◽  
Ray Scattering

scholarly journals Structure of aqueous sodium acetate solutions by X-Ray scattering and density functional theory

2020 ◽  
Vol 92 (10) ◽  
pp. 1627-1641
Author(s):  
Guangguo Wang ◽  
Yongquan Zhou ◽  
He Lin ◽  
Zhuanfang Jing ◽  
Hongyan Liu ◽  
...  
Keyword(s):  
Sodium Acetate ◽  
Density Functional ◽  
Hydration Shell ◽  
Ion Pair ◽  
Water Molecules ◽  
Sodium Acetate Solution ◽  
Acetate Solution ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering

AbstractThe structure of aq. sodium acetate solution (CH3COONa, NaOAc) was studied by X-ray scattering and density function theory (DFT). For the first hydrated layer of Na+, coordination number (CN) between Na+ and O(W, I) decreases from 5.02 ± 0.85 at 0.976 mol/L to 3.62 ± 1.21 at 4.453 mol/L. The hydration of carbonyl oxygen (OC) and hydroxyl oxygen (OOC) of CH3COO− were investigated separately and the OC shows a stronger hydration bonds comparing with OOC. With concentrations increasing, the hydration shell structures of CH3COO− are not affected by the presence of large number of ions, each CH3COO− group binds about 6.23 ± 2.01 to 7.35 ± 1.73 water molecules, which indicates a relatively strong interaction between CH3COO− and water molecules. The larger uncertainty of the CN of Na+ and OC(OOC) reflects the relative looseness of Na-OC and Na-OOC ion pairs in aq. NaOAc solutions, even at the highest concentration (4.453 mol/L), suggesting the lack of contact ion pair (CIP) formation. In aq. NaOAc solutions, the so called “structure breaking” property of Na+ and CH3COO− become effective only for the second hydration sphere of bulk water. The DFT calculations of CH3COONa (H2O)n=5–7 clusters suggest that the solvent-shared ion pair (SIP) structures appear at n = 6 and become dominant at n = 7, which is well consistent with the result from X-ray scattering.

scholarly journals Linear Dichroism in Resonant Inelastic X-Ray Scattering to Molecular Spin-Orbit States

2008 ◽  
Vol 101 (13) ◽  
Author(s):  
R. Guillemin ◽  
S. Carniato ◽  
W. C. Stolte ◽  
L. Journel ◽  
R. Taïeb ◽  
...  
Keyword(s):  
Linear Dichroism ◽  
Spin Orbit ◽  
X Ray ◽  
X Ray Scattering ◽  
Molecular Spin ◽  
Ray Scattering

Study of bulk ground state properties of cerium intermetallics by linear dichroism in 4f resonant inelastic X-ray scattering

2002 ◽  
Vol 121 (11) ◽  
pp. 635-640 ◽  
Author(s):  
C Dallera ◽  
M Marcon ◽  
G Ghiringhelli ◽  
A Tagliaferri ◽  
N.B Brookes ◽  
...  
Keyword(s):  
Ground State ◽  
Linear Dichroism ◽  
X Ray ◽  
X Ray Scattering ◽  
Ground State Properties ◽  
Cerium Intermetallics ◽  
Ray Scattering

scholarly journals Linear dichroism in molecular resonant inelastic x-ray scattering

2009 ◽  
Vol 194 (2) ◽  
pp. 022013
Author(s):  
D W Lindle ◽  
R Guillemint ◽  
S Carniato ◽  
W C Stolte ◽  
L Journel ◽  
...  
Keyword(s):  
Linear Dichroism ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering

Structure of Ternary Nitrate Molten Salt (Hitec) by X-ray Scattering and Density Functional Theory

2021 ◽  
Vol 95 (6) ◽  
pp. 1185-1193
Author(s):  
Jiying Zhao ◽  
Yongquan Zhou ◽  
Guangguo Wang ◽  
Lin Yang ◽  
Wenhua Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Molten Salt ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering

scholarly journals Arsenate Incorporation in Gypsum Probed by Neutron, X-ray Scattering and Density Functional Theory Modeling

2008 ◽  
Vol 112 (23) ◽  
pp. 5159-5166 ◽  
Author(s):  
Alejandro Fernández-Martínez ◽  
Gabriel J. Cuello ◽  
Mark R. Johnson ◽  
Fabrizio Bardelli ◽  
Gabriela Román-Ross ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering
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