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
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The Non‐planarity of the Bicyclo[2.2.1]hept‐2‐ene Double bond. Crystal Structures of Bicyclo[2.2.2]oct‐2‐ene, Bicyclo[2.2.1]hept‐2‐ene, and Bicyclo[2.1.1]hex‐2‐ene Systems
A. Alan Pinkerton,Dieter Schwarzenbach,Jean-Luc Birbaum,Pierre-Alain Carrupt,Luis Schwager,Pierre Vogel +5 more
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Thiocarbonyl-imide aus der Umsetzung von 2,2,4,4-Tetramethyl-3-thioxocyclobutanon mit Aryl-aziden†‡
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Journal ArticleDOI
Lithium coordination to amino acids and peptides. Synthesis, spectroscopic characterization and structure determination of lithium complexes of neutral and anionic glycine and diglycine
TL;DR: In this article, Meulemans and van Meersche showed that the Li+ cation has drastic effects on the conformation of the peptide backbone and that the donor atom strength towards Li+ may be established for these ligands.
Journal ArticleDOI
Any x-ray diffraction study on SO2−4-H2O interactions in the presence of nickel and magnesium ions
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Journal ArticleDOI
p-tert-Butylcalix[4]arene Tetrakis(diphenylphosphinite) and Tetrakis(dimethylphosphinite) Acting as Phosphorus Binding Surfaces for Monometallic and Homo- and Heterodimetallic Fragments.
TL;DR: The calix[4]arene skeleton may function as a spectroscopic probe for binding two metal ions into a close geometrical proximity and represents a good entry to dinuclear heterodimetallic complexes.
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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