Journal ArticleDOI
Coherent X‐Ray Scattering for the Hydrogen Atom in the Hydrogen Molecule
TLDR
In this paper, the x-ray form factors for a bonded hydrogen in the hydrogen molecule have been calculated for a spherical approximation to the bonded atom, and the corresponding complex scattering factors have also been calculated.Abstract:
The x‐ray form factors for a bonded hydrogen in the hydrogen molecule have been calculated for a spherical approximation to the bonded atom. These factors may be better suited for the least‐squares refinement of x‐ray diffraction data from organic molecular crystals than those for the isolated hydrogen atom. It has been shown that within the spherical approximation for the bonded hydrogens in H2, a least‐squares refinement of the atomic positions will result in a bond length (Re value) short of neutron diffraction or spectroscopic values. The spherical atoms are optimally positioned 0.07 A off each proton into the bond. A nonspherical density for the bonded hydrogen atom in the hydrogen molecule has also been defined and the corresponding complex scattering factors have been calculated. The electronic density for the hydrogen molecule in these calculations was based on a modified form of the Kolos—Roothaan wavefunction for H2. Scattering calculations were made tractable by expansion of a plane wave in spheroidal wavefunctions.read more
Citations
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Journal ArticleDOI
Crystal structures of A2FeCl5⋅H2O (A=Rb+, Cs+) and field dependent superconducting susceptometer measurements
TL;DR: In this article, the antiferromagnetic iron (III) salts A2FeCl5⋅H2O; A=Rb+, Cs+. The two compounds undergo a zero field paramagnetic to antiferromeagnetic phase transition at 6.5 K (A=Cs+) and 10.05 K (Rb+).
Journal ArticleDOI
Experimental Charge Density and Neutron Structural Study of cis-HMn(CO)4PPh3: Comprehensive Analysis of Chemical Bonding and Evidence for a C−H···H−Mn Hydrogen Bond
TL;DR: The structure and bonding in cis-HMn(CO)4PPh3 have been studied by low-temperature neutron and high-resolution X-ray diffraction, the latter study using a charge-coupled device (CCD) area detector as discussed by the authors.
Journal ArticleDOI
Synthesis and structural characterization of bis- and tris(closo-1,2-c2b10h11-1-yl)-substituted biphenyl and benzene
TL;DR: In this paper, the synthesis and characterization of di-and tricarborane-substituted biphenyl and benzene derivatives are described, and the direct reaction of aromatic alkyne with B10H12(Et2S)2 provides the title co...
Journal ArticleDOI
Valence Structure from X‐Ray Diffraction Data: An L‐Shell Projection Method
TL;DR: In this paper, generalized x-ray scattering factors have been applied to several organic molecular crystals, in a simplified form, for point-charge analysis, including s−triazine, cyanuric acid, and uracil.
Journal ArticleDOI
Calcium interactions with d-glucans: crystal structure of α,α-Trehalose-calcium bromide monohydrate
William J. Cook,Charles E. Bugg +1 more
TL;DR: In this article, three-dimensional X-ray diffraction data were used to determine the crystal structure of α,α-trehalose-calcium bromide monohydrate, a model system for investigation of factors involved in the binding of calcium ions to d -glucans of dental plaques.
References
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Journal ArticleDOI
The Physical Nature of the Chemical Bond
TL;DR: In this article, the quantum mechanical wave functions of molecules are discussed and an attempt is made to effect a simultaneous regional and physical partitioning of the molecular density, the molecular pair density, and the molecular energy, in such a way that meaningful concepts can be associated with the density and energy fragments thus formed.
Journal ArticleDOI
Accurate Electronic Wave Functions for the H 2 Molecule
W. Kolos,Clemens C. J. Roothaan +1 more
Journal ArticleDOI
The Problem of the Normal Hydrogen Molecule in the New Quantum Mechanics
TL;DR: The solution of Schroedinger's equation for the normal hydrogen molecule is approximated by the function $C[{e}^{\ensuremath{-}\frac{z({r}_{1}+{p}_{2})}{a}}+{e^{\ensem{-]-{m{e})+{m}−m{n}−n}]$ where m is the distance of one of the electrons to the two nuclei, and r is the distances of one electron to the other electron.
Journal ArticleDOI
The Normal State of the Hydrogen Molecule
TL;DR: In this paper, a simple wave function for the normal state of the hydrogen molecule, in which both the atomic and ionic configurations are taken into account, was set up and treated by a variational method.
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