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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Synthesis and structural characterization of symmetrical closo-4,7-I2-1,2-C2B10H10 and [(CH3)3NH][nido-2,4-I2-7,8-C2B9H10].
TL;DR: The molecular structures of 1 and 2 have been determined by X-ray diffraction studies and regioselectively [(CH(3))(3)NH][nido-2,4-I(2)-7,8-C(2)B(9)H(10)], 2.
Journal ArticleDOI
Accurate electron densities of the hydrogen molecule
TL;DR: In this paper, various types of electron density have been calculated for the H2 molecular using accurate wavefunctions expressed in terms of explicitly correlated Gaussian-type geminals, and the difference density (with respect to the densities of free atoms superimposed at the molecular geometry) has been averaged over vibrations and rotations.
Journal ArticleDOI
Binuclear Metal Complexes. XXXIII. Synthesis, Structure, Spectra, and Magnetism of Binuclear Copper(II) Complexes with 2-[2-(Dialkylamino)ethylthio]ethanol
TL;DR: Binuclear copper(II) complexes with 2-[2-(dialkylamino)ethylthio]ethanol, Cu{R2N(CH2)2S(CH 2)2O}X (abbreviated as Cu(R-nso)X, where R=CH3, C2H5, n-C3H7,n-C4H9; X=Br, Cl, NO3), were prepared and characterized by elemental analyses, infrared and electronic spectra and magnetic susceptibilities (80-300 K) RE
Journal ArticleDOI
3-Chloro-1-propene (allylchloride): gas-phase molecular structture and conformation as determined by electron diffraction
S.H. Schei,Quang Shen +1 more
TL;DR: In this article, a gas phase study of 3-chloro-1-propene by electron diffraction showed that the most abundant conformer was gauche with a torsional angle τ=120.8(5.4)°, relative to τ = 0 for syn from when all heavy atoms are in the same plane and the chlorine atom is eclipsing the double bond.
Journal ArticleDOI
Reversible syntheses of mono-(cyclopentadienyl)rhodium-tri-ruthenium cluster complexes and (η-C5Me5)2Rh2Ru2(CO)7; crystal and molecular structures of CpRhRu3{μ-H}2{μ-CO}(CO)9, Cp = η-C5H5 or η-C5Me5 and (η-C5Me5)Rh{μ-H}2Ru3{μ-H}2(CO)9
TL;DR: In this paper, the mixed metal complexes CpRhRu 3 {μ-H} 2{μ-CO}(CO) 9, (3a : Cp = η-C 5 Me 5 ) 4b : (πRhRu3 {μ −H} 4 (CO) 7, (4b): Cp rhRu3{μ −C 5 ME 5 ) rhRu 3{μ−C 5 CO] 4,
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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