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 and molecular structure of sym-trans-DI-μ-acetatobis[o-(t)-butyl-o-tolylphosphino)benzyl]dipalladium-(II) a complex formed by an internal metallation reaction
Graeme J. Gainsford,Roanld Mason +1 more
TL;DR: The structure of [Pd(OAc]2 has been determined from three dimensional X-ray diffractometer data as mentioned in this paper, which consists of independent dimeric molecules packed with cyclohexane molecules of crystallization.
Journal ArticleDOI
The structure ofcis-dichloro-bis-(triphenylphosphine)platinum(II); a product in the reaction ofcis-[PtCl2(CO)(PPh3)] with tin (II) chloride
TL;DR: In this paper, the crystal structure of cis-[PtCl2(PPh3)2]·C3H6O was determined by the heavy-atom method and refined by full-matrix least-squares calculations to a finalRof 0.033 for 3761 reflections withI>(I).
Journal ArticleDOI
Crystal structure of sulfamerazine
TL;DR: The structure of sulfamerazine, C11H12N4O2S, has been solved by direct methods with X-ray diffraction data collected using CuKα radiation.
Journal ArticleDOI
Dinuclear palladium(II) complexes with bridging mercapto group : X-ray crystal structure of a chloro/mercapto bridged dimer
TL;DR: The structure of [Pd2Cl2(μ-Cl)(μ-SEt)(PMe2Ph)2] was established by X-ray crystallography: the crystals are triclinic, space group P1 with a = 9.273, b = 10.412, c = 13.767, α = 80.84, β = 81.62, γ = 68.04, and Z = 2.
Journal ArticleDOI
Synthesis of some bis(triphenylphosphine)(ethynylferrocenyl) platinum(II) complexes; molecular structure of [PtH(CC-C5H4FeC5H5)(PPh3)2]
TL;DR: Substituted acetylidoplatinum(II) complexes trans -PtX(CC-C 5H 4 FeC 5 H 5 )(PPh 3 ) 2 ] have been prepared Controlled basicity of the reaction solutions yields the different complexes 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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