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
The Crystal Structure of Pyrazinic Acid
TL;DR: The crystal structure of pyrazinic acid has been determined by X-ray diffraction method as discussed by the authors, and the crystal is orthorhombic, space group Pna21, a=11.352, b=7.363, c=6.454A, and Z=4.669 A.
Journal ArticleDOI
Synthesis of complexes of dimethyltin(IV) with mono- and di-deprotonated pyridoxine (PN) in media with various anions. Crystal structures of [SnMe2(PN – H)]NO3·2H2O, [SnMe2(H2O)(PN – H)]Cl·H2O and [SnMe2(H2O)(PN – 2H)]·0.5H2O
José S. Casas,Eduardo E. Castellano,Félix Condori,María D. Couce,Agustín Sánchez,José Sordo,José M. Varela,Julio Zuckerman-Schpector +7 more
TL;DR: In this paper, the reaction of the dimethyltin(IV) cation with pyridoxine [3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridine, PN] has been investigated in ethanol-water (80∶20 v/v) containing NO3-and Cl-, NO3and MeCO2-or Clandestane or Cl- and MeCO 2- ions in various mole ratios.
Journal ArticleDOI
Darstellung und Eigenschaften von Carbamoyleisen-Komplexen; Kristallstruktur von Nickelbis[tetracarbonyl-μ-(dimethyl-carbamoyl-O)-eisen] (2 Ni–Fe)
TL;DR: In this paper, a triclinic space group PT with one molecule in the unit cell was used for the synthesis and properties of carbamoyl-iron complexes, and the X-ray analysis proved a linear iron nickel iron spine in 4.
Journal ArticleDOI
Structural studies of Mo(VI) coordination chemistry crystal and molecular structure of trispotassium [cis-trioxo(nitrilotriacetato)molybdate(VI)] monohydrate
Ray J. Butcher,Bruce R. Penfold +1 more
TL;DR: The crystal structure of trispotassium [cis-trioxo(nitrilotriacetato)molybdate (VI)] monohydrate, C6H8K3MoNO10, has been determined.
Journal ArticleDOI
Studies on metal-acetylene complexes
TL;DR: In this article, the heavy atom method and Fourier and full matrix least-squares techniques were used to solve the problem of the coordination geometry of the acetylene complex in the monoclinic space group P 2 1 with a = 14.840(4), b = 9.558(3), c = 13.553(4)A and β = 102.74(2)°.
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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