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
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Di‐μ‐hydrido‐bis[1,3‐propanbis(dicyclohexylphosphin)]dinickel(NiNi) — Der Bindungszustand in einem Dreizentren‐Wasserstoff‐überbrückten NiNi‐System
TL;DR: In this paper, the crystal structure of the diamagnetic compound C6H11 2PCH2CH 2CH2P(C6H 11)2NiH]2 (1) has been determined from 4051 reflections and refined to a final R-value of 0.044.
Journal ArticleDOI
The crystal and molecular structure of dichiorobis(2,4-pentanedionato)tin(IV)
G.A. Miller,Elmer O. Schlemper +1 more
TL;DR: Dichlorobis(2,4-pentanedionato)tin(IV), SnCl 2 (C 5 H 7 O 2 ) 2, crystallizes in the monoclinic space group C2/c with a = 13937(4), b = 7864(2), c = 13746(4) A, β = 107 75((1),°, Z = 4, D c = 1 796(1) g/cc, and D m = 178 g/c The crystal structure was solved by conventional Patterson and Fourier methods using
Journal ArticleDOI
Studies on the Reactions of Thiocarbonyl S‐Methanides with Hetaryl Thioketones
TL;DR: In this paper, the superdipolar properties of the thioketones were investigated and the sterically more crowded 1,3-dithiolanes were explained via a mechanism involving stabilized 1,5-biradicals.
Journal ArticleDOI
Crystal structure of triphenyl(5-mercapto-1-phenyl-1,2,3,4-tetrazolato)tin(IV)
Jorge Bravo,M.B. Cordero,José S. Casas,A. Sánchez,José Sordo,Eduardo E. Castellano,Julio Zukerman-Schpector +6 more
TL;DR: In this article, the title compound was derived from 1-phenyl-5-thione-1,2,3,4-tetrazole and triphenyltin(IV) hydroxide and its crystal structure was determined by X-ray diffraction.
Journal ArticleDOI
Synthese sowie Vergleich der spektroskopischen parameter und molekülstrukturen von Bis(tetrahydrofuran-O)magnesium-bis[bis(trimethylsilyl)phosphanid] und -arsanid]
TL;DR: In this paper, the reaction of Magnesium n/sec-dibutanide with bis(trimethylsilyl)phosphane, respectively -arsane in THF yields derivatives of the type [(Me3Si2E]2Mg · 2THF (E P, As).
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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