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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Journal ArticleDOI
A manganese(II) dichloro-bridged one-dimensional polymer: Structural, fluorescence and low-temperature magnetic study
Arpi Majumder,Matthias Westerhausen,Alexander N. Kneifel,Jean-Pascal Sutter,Nathalie Daro,Samiran Mitra +5 more
TL;DR: In this article, a doubly chloride bridged 1-D polymer, [Mn(μ-Cl)2(phen)]n (1), where manganese(II) ions possess octahedral environment, was synthesized by the reaction of manganesII chloride with the chelating bidentate ligand, 1,10-phenanthroline (1, 10-phen).
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Charge density and topological analysis of l-glutamine
Armin Wagner,Peter Luger +1 more
TL;DR: In this paper, the experimental charge density and related topological properties of the amino acid l -glutamine were derived from a single crystal X-ray diffraction experiment at 130 K using conventional MoKα radiation and area detection technique.
Journal ArticleDOI
The circular dichroism, crystal and molecular structure, and absolute configuration, of dinaphtho[2,1-c,1',2'-e]dithiin
Reiko Kuroda,Stephen F. Mason +1 more
TL;DR: The structure of the title compound has been determined by single-crystal X-ray analysis and refined by least-squares methods based on diffractometer data (1388 counter intensities, R 0.035) as mentioned in this paper.
Journal ArticleDOI
Conformational characterization of square planar nickel(II) tetraaza macrocyclic complexes by proton NMR. Crystal structure of [Ni(13aneN4)]ZnCl4
TL;DR: In this paper, the same configuration of the nitrogen atoms in the complex [Ni(13aneN4)]ZnCl4.2 was shown in a single-crystal X-ray study.
Journal ArticleDOI
Binuclear chromium(iii) complexes bridged by hydroxide and acetate groups
Suzanne J. Brudenell,Stephen J. Crimp,James K.E. Higgs,Boujemaa Moubaraki,Keith S. Murray,Leone Spiccia +5 more
TL;DR: Three acetato-bridged binuclear Cr(III) complexes, [(tren]Cr(μ-OH)(μ-O2CCH3)Cr(tren)](ClO4)4·4H2O), have been prepared and characterised using a range of physico-chemical techniques as mentioned in this paper.
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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