Journal ArticleDOI
Coherent X‐Ray Scattering for the Hydrogen Atom in the Hydrogen Molecule
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
Crystal and molecular structure of creatininium tetrachlorocuprate(II)
M.R. Udupa,Bernt Krebs +1 more
TL;DR: In this paper, the crystal and molecular structure of creatinininium tetrachlorocuprate (II) was described and the structure was solved by X-ray diffraction studies and was refined by least-squares methods to R = 0.041 for 1344 reflections.
Journal ArticleDOI
Hydrogen bonding and cation ordering in Magnet Cove pectolite
Yoshio Takéuchi,Yasuhiro Kudoh +1 more
TL;DR: In this paper, it was shown that hydrogen bonds occur between pairs of oxygen atoms, 0(3) and 0(4), in each silicate chain, the distance between the paired oxygen a toms being 2.473(2)
Journal ArticleDOI
The synthesis and structural characterization of carborane oligomers connected by carbon-carbon and carbon-boron bonds between icosahedra
TL;DR: The reaction of dilithiated o-carborane (closo-1,2-Li2-1 2 1,2 -C2B10H10) with CuCl2 gives 1,1′-bis(o-Carborane).
Journal ArticleDOI
Structure determination of Ls-threonine by neutron diffraction
TL;DR: The structure of the amino acid Ls-threonine [NH 3 + CH(CHOHCH3)COO−], space groupP212121,a=13.630(5),b=7.753(1),c=5.162(2),z=4, has been determined from neutron diffraction data using direct methods.
Journal ArticleDOI
Charge overlap effects and the validity of the multipole results for first-order molecule-molecule interaction energies. Formalism and an application to H2-H2
TL;DR: In this paper, the first-order coulomb energy is expressed as a sum of non-expanded partial wave components which exhibit the orientation dependence of the energy explicitly, and the effects of charge overlap on the multipole representation of energy can be investigated as a function of intermolecular separation and orientation.
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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