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 structure refinement and electron density distribution in diaspore
TL;DR: Diaspore as discussed by the authors refined the crystal structure and electron distribution of AlOOH from 791 graphite-monochromatized MoKα data (maximum 2θ=130°) to R=0.035 (R w = 0.029).
Journal ArticleDOI
Bis(trimethylsilyl)amide und -methanide des Yttriums - Molekülstrukturen von Tris(diethylether-O)lithium-(μ-chloro)-tris[bis(trimethylsilyl)methyl]yttriat, solvensfreiem Yttrium-tris[bis(trimethylsilyl)amid] sowie dem Bis(benzonitril)-Komplex
TL;DR: The reaction of yttrium tris[bis(trimethylsilyl)amide] with benzonitrile yields the bis(benzonitriile) complex, which crystallizes in the triclinic space group P1 with a = 1 173,7(2), b = 1 210,3(2) and c = 1 912,4(3) as discussed by the authors.
Book ChapterDOI
Accurate X-Ray Diffraction and Quantum Chemistry: The Study of Charge Density Distributions
Philip Coppens,Edwin D. Stevens +1 more
TL;DR: In this paper, the theory of X-ray scattering and the derivation of electron densities from X-Ray scattering amplitudes are discussed, and the comparison of theoretical and experimental densities is discussed.
Journal ArticleDOI
Unsaturated organometallic compounds of the main group elements. Dicyclopentadienylcalcium
TL;DR: In this paper, a cyclopentadienylcalcium, (C5H5)2Ca, has been isolated and characterized by mass spectroscopic and single X-ray crystallographic diffraction studies.
Journal ArticleDOI
Divalent metal–acetate complexes in concentrated aqueous solutions. An x‐ray diffraction and NMR spectroscopy study
TL;DR: In this paper, the authors investigated the complex formation between divalent metals and a typical organic complexing ligand in concentrated aqueous solutions using 13C NMR spectroscopy.
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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