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
Molecular structures of phosphorus compounds. 6. An electron diffraction study of tert-butylfluorophosphines BuntPF3-n (n = 1, 2, 3)
Journal ArticleDOI
Polynuclear complexes of copper(II) with the tetra-aza ligand 3,6-bis(2′-pyridyl)pyridazine(L). Crystal structure of the bromine derivative [Cu2L(OH)Br3]n
TL;DR: The tetra-aza ligand 3,6-bis(2′-pyridyl)pyridine (L) gives rise to polynuclear complexes of general formula [Cu2L(OH)X3]n (X = Cl or Br) as discussed by the authors.
Journal ArticleDOI
Electrochemical synthesis of cadmium(II) complexes of Schiff bases: the crystal structure of 2,2′-bipyridine bis {2-[2-methoxyphenyl)-iminomethyl]pyrrolato}cadmium(II)
J.A. Castro,Jaime Romero,José A. García-Vázquez,Antonio Sousa,Eduardo E. Castellano,Julio Zukerman-Schpector +5 more
TL;DR: In this article, the crystal structure of 2,2′-bipyridine bis{(2-methoxyphenyl)iminomethyl]pyrrolato}cadmium(II) was determined by X ray diffraction.
Journal ArticleDOI
Hydrogen Bond Studies. XXXXVI. The Crystal Structures of Normal and Deuterated Sodium Hydrogen Oxalate Monohydrate NaHC2O4·H2O and NaDC2O4·D2O
Roland Tellgren,Ivar Olovsson +1 more
TL;DR: The crystal structures of NaHC2O4·H2O and NaDC2O 4·D2O have been determined from three-dimensional single crystal x-ray diffractometer data obtained at room temperature as discussed by the authors.
Journal ArticleDOI
Geometrical isomerism and redox behaviour in zirconium-schiff base complexes : the formation of c-c bonds functioning as two-electron reservoirs
Euro Solari,Cristiano Maltese,Federico Franceschi,Carlo Floriani,Angiola Chiesi-Villa,Corrado Rizzoli +5 more
TL;DR: In this paper, two model compounds have been used for exploring the ligand-based redox chemistry of zirconium-Schiff base complexes, namely, Zr(salophen)Cl====== 2======
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