Journal ArticleDOI
Coherent X‐Ray Scattering for the Hydrogen Atom in the Hydrogen Molecule
Reads0
Chats0
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
More filters
Journal ArticleDOI
The chemistry of Eremophila SPP—VI* : Stereochemistry and crystal structure of dihydroxyserrulatic acid
Kevin D. Croft,Emilio L. Ghisalberti,Philip R. Jefferies,Colin L. Raston,Allan H. White,Sydney Hall +5 more
TL;DR: The structure of the title compound has been determined by X-ray diffraction at 295 K, and refined by least squares to a residual of 0.059 for 1480 observed reflections as mentioned in this paper.
Journal ArticleDOI
Structure oftrans-dichlorooxobis(triphenylphosphine)rhenium(V), ReCl2O(OEt)(Ph3P)2
TL;DR: In this paper, the Re atom was solved by standard methods from diffractometer data and refined to a conventionalR of 3.4% for 5412 observed reflections, and the Re chain was partially disordered.
Journal ArticleDOI
Herstellung, Kristallstruktur und magnetische Eigenschaften von Bis (1,2‐benzochinondiimid)‐1,2‐benzosemichinondiimidokobalt (II)‐tetraphenylborat‐pentahydrat
Margareta Zehnder,Hans Löliger +1 more
TL;DR: In this article, the magnetic properties of the Bis(1,2-benzoquinonediimide)-1, 2-benzosemiquinonediIMidocobalt (II)-tetraphenylborate-pentahydrate were analyzed.
Journal ArticleDOI
Modeling electron density distributions from X-ray diffraction to derive optical properties: Constrained wavefunction versus multipole refinement
TL;DR: This study shows that experimental wavefunctions can be reliably generated from X-ray diffraction datasets, and that optical properties can been reliably calculated from these wavefun functions.
Journal ArticleDOI
Reduction of vanadium(II) to vanadium(O) by naphthaleneytterbium: synthesis and X-ray crystal structure of the two-dimensional multidecker complex [(η5-C5H5)V(μ-η6:η2-C10H8)Yb(THF)-(η5-C5H5)]n
Mikhail N. Bochkarev,Igor L. Fedushkin,Vladimir K. Cherkasov,Vladimir I. Nevodchikov,Herbert Schumann,Frank H. Görlitz +5 more
TL;DR: In this article, the polymeric two-dimensional multidecker complex was characterized by elemental analyses, magnetic susceptibility, IR and ESR spectra, which was solved from 2482 observed reflections with F o > 4σ(F o ) and refined to a final R value of 0.047.
References
More filters
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.
Related Papers (5)
X-ray scattering factors computed from numerical Hartree–Fock wave functions
D. T. Cromer,J. B. Mann +1 more
Relativistic Calculation of Anomalous Scattering Factors for X Rays
Don T. Cromer,David A. Liberman +1 more