Journal ArticleDOI
Coherent X‐Ray Scattering for the Hydrogen Atom in the Hydrogen Molecule
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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
Umsetzung von Di(tert‐butyl)‐ und Diphenyldiazomethan mit 1,3‐Thiazol‐5(4H)‐thionen: Isolierung und Kristallstruktur des primären Cycloadduktes
TL;DR: In this article, the crystal structure of 1,3-thiazole-5(4H)-thiones was established by X-ray crystallography, and the structure of 4b was also determined by Xray analysis.
Journal ArticleDOI
X-ray and neutron diffraction studies of the non-linear optical compounds MBANP and MBADNP at 20 K: charge-density and hydrogen-bonding analyses.
TL;DR: The neutron-diffraction studies show that intramolecular hydrogen bonding is responsible for this apparent discrepancy between MBANP and MBADNP, and reveal that the pyridine group is the principal moiety responsible for the SHG effect on the molecular scale.
Journal ArticleDOI
Enolates de l'acetylacetate d'ethyle. Structure et reactivite du sel de potassium en presence d'ether couronne et de cryptand
TL;DR: In this article, le complexe 1:1, enolate de potassium 18-couronne-6 a ete cristallise and sa structure determinee par Rayons X.2.
Journal ArticleDOI
The structure of a metal-flavin complex. 10-Methylisoalloxazine silver nitrate.
TL;DR: The results suggest that at least two distinct sites exist for metal-flavin chelation in N(3)-protonated flavins and thus this compound may be a model for the metal- flavin interactions in xanthine oxidase as well as other metalloflavoproteins.
Journal ArticleDOI
The crystal chemistry of copper(II) dipicolinates
TL;DR: In this paper, the Jahn-Teller effect, as operative in six-coordinated CuII surrounded by two planar tridentate ligands, is responsible for the presence of a dianion and a neutral acid molecule in the structure.
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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