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
The crystal structure of -(diphenylphosphino) phenyl--1,2-dicarbomethoxyethenyltriphenylphosphineplatinum.
Nicholas C. Rice,Joel D. Oliver +1 more
TL;DR: The structure of o -(diphenylphosphino) phenyl- cis -1,2-dicarbomethoxyethenyltriphenyl phosphineplatinum,(Ph3P)[Ph2P(C6H4)]Pt- cis-(CO2MeCCHCO 2Me), has been determined by single crystal X-ray diffraction methods as mentioned in this paper.
Journal ArticleDOI
Macrocyclic polyfunctional Lewis bases. XI: Structure of trichlorocuprates of Crown-complexed sodium
TL;DR: The structures of trichlorocuprates of benzo-15crown-5 complexed sodium and dibenzo-18crown 6 complexed Sodium were determined from diffractometer data by direct methods and refined by least-squares to R(F) = 0.059 and 0.039 respectively as discussed by the authors.
Journal ArticleDOI
The crystal and molecular structures of hexaquocobalt(II) diisonicotinate N-oxide and its isostructural nickel(II) homologue
TL;DR: In this article, the crystal and molecular structures of hexaaquocobalt(II)diisonicotinate N-oxide were determined from three-dimensional X-ray diffraction dat.
Journal ArticleDOI
The molecular structure of gaseous tetrafluoro-p-benzoquinone and tetramethyl-p-benzoquinone as determined by electron diffraction
TL;DR: The molecular structures of tetrafluoro-p-benzoquinone (p-fluoranil) and tetramethyl-p-,benzo-, quinone (duroquinone) have been investigated by electron diffraction as mentioned in this paper.
Journal ArticleDOI
Elucidation of reaction pathways in host-guest complexes by crystal engineering. Photoaddition of carbonyl group of guest acetophenones and propiopheno
Y. Weisinger-Lewin,M. Vaida,Ronit Popovitz-Biro,H. C. Chang,F. Mannig,Felix Frolow,Michal Lahav,Leslie Leiserowitz +7 more
TL;DR: In this article, the authors performed photochemical and crystallographic studies on four DCA complexes with engineered guest ketone arrangements, and the crystal structure analysis suggests three independent guest molecules G, G' ana Ḡ; G and G' are related by pseudo two fold screw symmetry along the channel axis.
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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