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 cholesteryl octanoate
B.M. Craven,N.G. Guerina +1 more
TL;DR: The structure of cholesteryl octanoate (C35H60O2) was determined by Patterson rotation and translation methods from the X-ray intensities (Mo-Kα) of 1320 reflections ( sin θ/λ A −1 ) measured with a diffractometer.
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Koordinationsverhältnisse in cyclopentadienylverbindungen II. Untersuchungen von M(C5H4CH3)2 · CH3OCH2CH2OCH3 mit MCa und Yb
TL;DR: The bis(5-methylcyclopentadienyl)-1,2-dimethoxyethane compounds of calcium and ytterbium were obtained from the interaction of the metal with freshly distilled methylcyclopentadiene (Hmecp) in liquid ammonia, followed by crystallization from 1,2dimethioxethane (DME).
Journal ArticleDOI
Electron diffraction study of bis(pentafluorosulfur), bis(pentafluoroselenium), and bis(pentafluorotellurium) oxides.
Heinz Oberhammer,Konrad Seppelt +1 more
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Hydration Structure of SCN- in Concentrated Aqueous Sodium Thiocyanate Solutions.
TL;DR: In this article, the authors investigated the hydration structure around the thiocyanate ion, SCN−, using time-of-flight (TOF) neutron-diffraction measurements for 10 and 20 mol% NaSCN aqueous solutions.
Crystal structure of the orthorhombic basic copper nitrate, Cu2(OH)3NO3 Locality: Kalabi, Jadotville, Katanga
TL;DR: The crystal structure of the orthorhombic copper salt Cu2(OH)3NO3 (natural gerhardtite) has been determined from X-ray diffractometer data by means of three-dimensional Patterson and Fourier syntheses, and refined by difference Fourier synthesis and least-squares methods to a finalR index of 0.097 for 532 reflections.
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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