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 synthesis of some binuclear ruthenium(I) complexes bridged by anionic groups. X-ray structures of pyrazolate- and oxypyridinate-bridged complexes
TL;DR: A series of binuclear ruthenium(I) complexes, [Ru2(CO)4(μ-XY)2(PPh3)2], have been prepared by two closely related routes.
Journal ArticleDOI
X-Ray Structural Characterization of the Protonation Sites in the Dihydrogenhexaniobate Anion
TL;DR: In this article, the locations of the hydrogen atoms in the dihydrogenhexaniobate icosahydrate was obtained by a single-crystal X-ray diffraction method.
Journal ArticleDOI
X-Pro Peptides: Solution and Solid-state Conformation of $Benzyloxycarbonyl-{(Aib-Pro)}_2-methyl Ester$, a Type I \beta-Turn
TL;DR: In this paper, the tetrapeptide Z-{(Aib-Pro)}_2-OMe was synthesized using dicyclohexylcarbodiimide.
Journal ArticleDOI
Structure and reactivity of Cp2Zr(η2-Me2SiNtBu)(CO): An unusual silanimine carbonyl complex with extensive σ-π∗ back-bonding
TL;DR: In this paper, the authors show that the carbonyl stretching frequency for 2 is observed at 1797 cm−1 in the infrared, much lower than expected for a zirconium (IV) complex.
Journal ArticleDOI
Preparation and X-ray structure determination of [pentakis {1,3-bis(diphenylphosphino) propane}] undecagoldtris(thiocyanate), [Au11{PPh2C3H6PPh2}5](SCN)3
TL;DR: In this article, a triclinic space group was determined by a combination of Patterson, DIRDIF, and Fourier methods, with diffractometer data and refined by least-squares group refinement toR=0.081 for 2774 reflections.
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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