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
More filters
Journal ArticleDOI
Etude Structurale de ZnPO3F · 2,5 H2O, Nouvel Inhibiteur de Corrosion
TL;DR: The structure des ZnPO3F · 5/2 H2O a permis de distinger de two sortes d'environnement de Zn2+: octaedrique and tetraedrique.
Journal ArticleDOI
Reactivity of (triphos)Ni(η2-CS2) towards group VIB elements, HBF4, and MeOSO2F. Crystal structure of the dithiocarbonate complex [OPPh2CH2C(CH3)(CH2PPh2)2]Ni(S2CO)· 0.5THF
TL;DR: In this article, the chemistry of (triphos)Ni(η2-CS2) (2) is compared and contrasted with that of the isostructural complex of (3,4,1-tris(diphenylphosphinomethyl)ethane) (1).
Journal ArticleDOI
The crystal and molecular structure of trimeric [L2CuCl2]3, L=N,N-diethylnicotinamide
TL;DR: In this article, a 2:1 molar ration of N,N-diethylnicotinamide to anhydrous copper(II) chloride has been crystallized from ethanol as the trimeric unit [L2CuCl2]3.
Journal ArticleDOI
Charge Density Analysis of 2,6-Dinitrophenol
TL;DR: In this paper, the charge density of 2,6-dinitrophenol has been carefully determined from low temperature (20 K) single crystal X-ray diffraction data and periodic ab initio theoretical calculations.
Journal ArticleDOI
Synthesis and structural studies of bis(1,10-phenanthrolinethiocyanatemercury) tetracarbonyliron
Antonio Eduardo Mauro,Sandra Helena Pulcinelli,Regina Helena de Almeida Santos,Maria Teresa do Prado Gambardella +3 more
TL;DR: The bis(1,10-phenanthrolinethiocyanatemercury)tetracarbonyliron was prepared from bis(THIOCYCLIC CARBONYLIR and 1,10phenanthymethyl carbonyl compounds and crystallized from hot acetone solution as [Fe(CO) 4 (HgSCN) 2 (phen) 2 ]·C 3 H 6 O, which was subjected to a full IR and X-ray crystallographic characterization.
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