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
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Synthesis and reactivity of η6-arene ruthenium anilide complexes
TL;DR: In this article, the X-ray crystal structure of 6-C6Me6 (Ru(PMe3)(R)(NR′R′'); (R�Ph, R′H), R�Me, R´H, R''Ph'', 4; R�lPh, r′H, r''p-tol, r ''Me'', R ''R'', 6) are reported to have been synthesized through the
Journal ArticleDOI
Synthesis of (phosphine)silver(I) trifluoromethanesulfonate complexes and the molecular structure of di-μ-trifluoromethylsulfonate-(tetrakis-triphenylphosphine)disilver(I)
TL;DR: In this article, the results of reaction of silver trifluoromethanesulfonate (triflate) and equimolar amounts of triphenylphosphine, 1,2-bis(diphosphino)ethane, bis(diphenyl-phosphino)-methane and 1,1-bis-diphexine in either DME or CH2Cl2 solution were obtained in >80% yields.
Journal ArticleDOI
Molecular and electronic structure of the complexes formed by the Schiff base N-(o-hydroxybenzylidene)ferroceneamine with CoII, NiII, CuII, and ZnII
Michela Bracci,Claudio Ercolani,Barbara Floris,Mauro Bassetti,Angiola Chiesi-Villa,Carlo Guastini +5 more
TL;DR: The Schiff base (HL) formed by condensation of ferrocenylamine with salicylaldehyde has been used for the preparation of complexes with CoII, NiII, CuII, and ZnII of formula [ML2].
Journal ArticleDOI
Crystal structures of antimony and indium phosphinodithioates, M(S2PR2)3 (M Sb, R Et; M In, R Me, Ph). Is the lone pair responsible for the structural differences?
TL;DR: In this article, the molecular structures of Sb(S 2 PEt 2 ) 3 and In (S 2 PR 2 )3, R Me and Ph, have been determined by single crystal X-ray diffraction.
Journal ArticleDOI
Synthesis and crystal structures of two iron derivatives of permethylcyclopentasilane
TL;DR: In this article, the cyclopentasilane fragment of II is in a C s conformation, with four silicon atoms coplanar and the remaining silicon 1.02 A out of the plane, forming a dihedral angle of 137°.
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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