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
2,5-Diphenyl-3,4-bis(trimethylsilyl)-1-phosphacyclopentadienide as a Ligand at Calcium, Strontium, and Tin(II)
Matthias Westerhausen,Matthias H. Digeser,Heinrich Nöth,Werner Ponikwar,Thomas Seifert,Kurt Polborn +5 more
TL;DR: In this article, the addition of tetrakis(tetrahydrofuran)calcium or -strontium bis[bis(trimethylsilyl)phosphanide] with diphenylbutadiyne in toluene yields nearly quantitative amounts of slightly yellow tetra-furan (tetra)-calcium (1) and stannocenes (2,5-bis(tert-butyl)-1-azacyclopentadienide) (3).
Book ChapterDOI
Transferable Empirical Nonbonded Potential Functions
TL;DR: Empirical nonbonded atom parameters can be developed for dispersion, repulsion and Madelung's (Coulombic) lattice potential energies of a few reference organic crystals, whose crystal structures and experimental lattice energies are known as mentioned in this paper.
Journal ArticleDOI
Crystal and molecular structure of a pentagonal dodecahedrane.
TL;DR: The successful synthesis of a pentagonal dodecahedrane molecule has been achieved by a sequence of 20 stereochemically controlled steps and the x-ray crystal structure shows that the alkyl groups cause only small distortions from pure dodecahedral symmetry.
Journal ArticleDOI
Hydrogen atoms in boehmite; a single crystal X-ray diffraction and molecular orbital study
TL;DR: The crystal structure of AlOOH from Tveidalen, Langesundsfjorden, Norway, with a = 3.693(1), b = 12.221(2) and c = 2.865(1) A, was refined from single crystal X-ray diffraction data (MoKα maximum 2θ = 120°) to an RP value of 0.032 in space groups Amam and A21am.
Journal ArticleDOI
A reinvestigation of the reaction of [Fe2(η-C5H5)2(CO)4-n(CNR)n] (n=1 or 2) with strong alkylating agents
TL;DR: In this paper, the structure of the cations in the [Fe 2 (η-C 5 H 5 ) 2 (CO)(CNMe)(μ-CO) 2 (μ-CNMe 2 ) 2 ][SO 3 CF 3 ] 2 salts were confirmed as cis by X-ray diffraction studies.
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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