Journal ArticleDOI
Coherent X‐Ray Scattering for the Hydrogen Atom in the Hydrogen Molecule
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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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Synthetic and structural studies on some [3]ferrocenophanes with trichalcogen bridges. Crystal and molecular structure of 1,3-dithia-2-selena-[3]ferrocenophane
TL;DR: In this article, a series of [3]ferrocenophanes with the symmetrical trichalcogen chains, as bridging groups has been synthesized, and the crystal structure of 1,3-dithia-2-selena-[3]FERRICENophane has been determined to assess the effect on molecular geometry of replacement of the central S by Se.
Journal ArticleDOI
Synthesis of alkaline earth metal bis(2-phosphaethynolates)
TL;DR: In this article, the reaction of dimethyl carbonate with magnesium bis(triisopropylsilyl phosphanide) or the alkaline earth metal bis[bis(trimethyl silyl)phosphanide] in 1,2-dimethoxyethane yields the corresponding bis(2-phosphaethynolate) of magnesium (1), calcium (2), strontium (3), and barium (4), which decomposes upon isolation and have to be stored in an etheral solution at low temperatures.
Journal ArticleDOI
Synthesis and structure of Fe[C5(CH2Ph)5]2 and Lu(C8H8)[C5(CH2Ph)5]
TL;DR: In this article, the crystal structures of decabenzylferrocene, Fe[C 5 (CH 2 Ph) 5 ] 2 (1), obtained from FeCl 2 and LiC 5 CH 2 Ph 5 at low temperature and (cyclooctatetraenyl)(pentabenzylcyclopentadienyl)lutetium, Lu(C 8 H 8 )[C 4 2 Ph] 5 ] (2 ), obtained from (C 8H 8 )LuCl(thf) and KC 5 (C 4 3 ) 5 (
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Triplet Exciton EPR and Crystal Structure of [TMPD+]2[Ni(mnt)2]−2
TL;DR: In this article, the results of EPR and x ray diffraction studies on the ionic-radical salt [TMPD+]2[Ni(mnt)2]−2 composed of an organic free radical cation and a diamagnetic transition metal complex ion were reported.
Journal ArticleDOI
Solution and solid state studies on the interactions of protonated cytosine salts. III. Interpyrimidine base stacking and asymmetric interbase hydrogen bonding in the structure of 1-methylcytosine hemihydroiodide hemihydrate
TL;DR: In this article, structural and spectroscopic data on the compound 1-methylcytosine hemihydroiodide hemihydride (1-MCHD) is presented.
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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