Electron Correlation Functions in Liquids from Scattering Data

1974 ◽  
Vol 52 (17) ◽  
pp. 1651-1659 ◽  
Author(s):  
P. A. Egelstaff ◽  
N. H. March ◽  
N. C. McGill

Recent work on the theory of liquid metals has involved correlation functions for the ion–electron density and the electron–electron density. The experimental determination of these functions is discussed for a general homonuclear fluid. It is shown that the electronic correlation functions may be extracted, in principle, by combining X-ray, neutron, and electron scattering data, though the smallness of the differences between the normalized data makes this difficult to do at present. After reviewing the published scattering data, we conclude that the most useful procedure is to compare scattered intensities at a significant reference point, namely the principal maximum of the liquid structure factor. X-ray and neutron data are presented for liquified rare gases, molecular liquids, and liquid metals, and their averages considered. Systematic differences are found between these groups, which prompt the conclusion that electrons in molecular liquids are delocalized by chemical bonding, but that the conduction electrons in a liquid metal have a higher degree of short range order than the nuclei. In this event an electron liquid, rather than an electron gas, exists in liquid metals.

2018 ◽  
Vol 96 (7) ◽  
pp. 599-605 ◽  
Author(s):  
Lou Massa ◽  
Chérif F. Matta

Quantum crystallography (QCr) is a branch of crystallography aimed at obtaining the complete quantum mechanics of a crystal given its X-ray scattering data. The fundamental value of obtaining an electron density matrix that is N-representable is that it ensures consistency with an underlying properly antisymmetrized wavefunction, a requirement of quantum mechanical validity. However, X-ray crystallography has progressed in an impressive way for decades based only upon the electron density obtained from the X-ray scattering data without the imposition of the mathematical structure of quantum mechanics. Therefore, one may perhaps ask regarding N-representability “why bother?” It is the purpose of this article to answer such a question by succinctly describing the advantage that is opened by QCr.


IUCrJ ◽  
2016 ◽  
Vol 3 (2) ◽  
pp. 115-126 ◽  
Author(s):  
E. I. Howard ◽  
B. Guillot ◽  
M. P. Blakeley ◽  
M. Haertlein ◽  
M. Moulin ◽  
...  

Crystal diffraction data of heart fatty acid binding protein (H-FABP) in complex with oleic acid were measured at room temperature with high-resolution X-ray and neutron protein crystallography (0.98 and 1.90 Å resolution, respectively). These data provided very detailed information about the cluster of water molecules and the bound oleic acid in the H-FABP large internal cavity. The jointly refined X-ray/neutron structure of H-FABP was complemented by a transferred multipolar electron-density distribution using the parameters of the ELMAMII library. The resulting electron density allowed a precise determination of the electrostatic potential in the fatty acid (FA) binding pocket. Bader's quantum theory of atoms in molecules was then used to study interactions involving the internal water molecules, the FA and the protein. This approach showed H...H contacts of the FA with highly conserved hydrophobic residues known to play a role in the stabilization of long-chain FAs in the binding cavity. The determination of water hydrogen (deuterium) positions allowed the analysis of the orientation and electrostatic properties of the water molecules in the very ordered cluster. As a result, a significant alignment of the permanent dipoles of the water molecules with the protein electrostatic field was observed. This can be related to the dielectric properties of hydration layers around proteins, where the shielding of electrostatic interactions depends directly on the rotational degrees of freedom of the water molecules in the interface.


Author(s):  
John Bacsa ◽  
John Briones

The molecule of the title compound, C18H18O2, is a substituted cyclopropane ring. The electron density in this molecule has been determined by refining single-crystal X-ray data using scattering factors derived from quantum mechanical calculations. Topological analysis of the electron densities in the three cyclopropane C—C bonds was carried out. The results show the effects of this substitution on these C—C bonds.


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