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
Structural studies of triglycine sulphate part i: Low radiation dose (structure a)
TL;DR: In this paper, the crystal structure of triglycine sulphate has been determined from single-crystal X-ray diffractometer data, and a single-domain crystal was used to minimize the radiation dose in order to reduce the effects of radiation damage.
Journal ArticleDOI
Multiple heavy-atom reagents for macromolecular X-ray structure determination. Application to the nucleosome core particle.
TL;DR: These multiple heavy-atom compounds appear to be generally applicable to X-ray structure determination, and are particularly useful in conjunction with crystals having asymmetric units of large volume but lacking non-crystallographic symmetry elements.
Journal ArticleDOI
Reactivity of molybdenum and tungsten disilene complexes
TL;DR: In this paper, the reactions of the η2 -disilene complexes Cp2M(η 2-Me2SiSiMe2) (M = Mo, 1a; W, 1b) with a variety of inorganic and organic substrates are reported.
Journal ArticleDOI
Structure of cyclopentadienylcyclooctateraene-titanium
P.A. Kroon,R.B. Helmholdt +1 more
TL;DR: An X-ray diffraction study has shown the cyclooctatetraene ligand in cyclopentadienylcyclooctetraenetitanium to be π-bonded to the metal as mentioned in this paper.
Journal ArticleDOI
Metallderivate von Molekülverbindungen. III. Molekül‐ und Kristallstruktur des Lithium‐bis (trimethylsilyl)‐phosphids · DME und des Lithium‐dihydrogenphosphids · DME
TL;DR: In this article, the structure of the PH 2 group is discussed in detail, and the preferred coordination number of lithium-n-butanid is obtained by a chelation with one molecule of 1, 202 pm.
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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