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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Darstellung und Struktur von Na4GeSe4 · 14H2O
B. Krebs,H.‐J. Jacobsen +1 more
TL;DR: In this paper, an X-ray structure analysis and vibrational spectroscopy were performed on a tetrahedral GeSe44−Ionen (GeSe 2,350 A), which is connected to the hydrated cations through an extensive hydrogen bridge system.
Journal ArticleDOI
Crystal structure of cholesteryl decanoate.
V Pattabhi,B M Craven +1 more
TL;DR: Cholesteryl decanoate (C37H64O2) is a monoclinic, space group P2I, with cell dimensions a = 12.931 (6), b = 9.066 (2), c = 30.22 A, with the molecular long axis making an angle of about 67 degrees with the layer interface.
Journal ArticleDOI
Preparation of the technetium(VI) aquanitrido complexes (NEt4)[TcNX4(OH2)] (X= Cl or Br). Crystal structures of (NEt4)[TcNBr4(OH2)] and Cs2[TcNCl5]
TL;DR: In this article, the complex anion has distorted octahedral geometry with a water molecule trans to the nitrido ligand (TcN 1.6 A, converged with R = 0.047.
Journal ArticleDOI
Synthesis and Structures of Solvent-Separated Lithium Zincates of the Type [Li(tmeda)2]+[Me3-nZn{CH(SiMe3)Ph}n]- (n = 1−3, tmeda = 1,2-Bis(dimethylamino)ethane)
TL;DR: In this paper, the reaction of methyllithium with the tmeda complex of ((trimethylsilyl)benzyl)zinc chloride in 2:1 molar ratio quantitatively yields the heteroleptic zincate [Li(tmeda)2]+[Me3-nZn{CH(SiMe3}Ph]n]- (n = 1, 1).
Journal ArticleDOI
Elementorganische Amin/Imin‐Verbindungen, XXII. ΛLD3‐Phosphazen‐Komplexe des nullwertigen Platins
TL;DR: The reaction of Pt(COD)2 (COD = 1,5-cyclooctadiene) with the λ3-phosphazene RR'NPNR, R = (CH3)3C, R' = ( CH3) 3Si(1), gives the platinum(0) complex PtL3 (2) (L = λ 3-phphazen 1) whose structure has been elucidated by an X-ray analysis as discussed by the authors.
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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