Journal ArticleDOI
Coherent X‐Ray Scattering for the Hydrogen Atom in the Hydrogen Molecule
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TLDR
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
Synthesis of some heterocyclic skeletons via organoiron complexes. Crystal and molecular structure of (5a,6,7,8,9,9a-η6-1,4-benzoxathiino[3,2-b]pyridine)(η5-cyclopentadienyl)iron hexafluorophosphate
TL;DR: In this article, the synthesis of the heterocyclic skeletons of some biologically active compounds from (η6-o-dichlorobenzene)(η5-cyclopentadienyrl)iron hexafluorophosphate in a two step procedure is described.
Journal ArticleDOI
Charge density in Cu(glygly)(OH2)2·H2O at 10 K and the reproducibility of atomic orbital populations
TL;DR: In this paper, an extensive accurate X-ray data set for diaqua(glycylglycinato)copper(II) hydrate, Cu(glygly)(OH2)2·H2O, at 10 K is reported.
Journal ArticleDOI
The synthesis and characterization of an homologous series of cyclopentadienyl diruthenium alkanediyl complexes [CpRu(CO)2]2[μ-(CH2)n] (where n=5−10): the crystal structure of [CpRu(CO)2]2[μ-(CH2)5]
TL;DR: In this article, the molecular structure of the compound [CpRu(CO)2]2[μ-(CH2)5] has been determined by X-ray crystallography.
Journal ArticleDOI
Novel Disulfido- and Diselenido-Bridged Zirconium and Hafnium Porphyrin Dimers with Unusual Coordination Geometries: [M(TPP)](2)(m-eta(2)-Q(2))(2) (M = Zr, Hf; Q = S, Se).
Sanghoon Ryu,Dongmok Whang,Hee-Joon Kim,Kimoon Kim,Maki Yoshida,Keisuke Hashimoto,Kazuyuki Tatsumi +6 more
TL;DR: The X-ray crystal structure of 1 (M = Zr, Q = S) reveals unusual M2(μ-η2-Q2)2 core geometry, and the two porphyrin rings are almost perfectly eclipsed in this structure.
Journal ArticleDOI
Dimeric (tris(tert-butyl)silyl)phosphanyl (tris(tert-butyl)silyl)phosphanediyl gallane: A molecule with a Ga-P-Ga heteroallyl system
TL;DR: The structure of 2 can be described as a GaPGa heteroallyl system which is bonded to a phosphanidyl substituent and its dependency on the steric demand of the trialkylsilyl groups are investigated by DFT calculations on different isomers of 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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