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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Journal ArticleDOI
Hydrogen bond studies: 67.∗ The crystal structure of rubidium trihydrogen selenite, RbH3(SeO3)2
TL;DR: The crystal structure of RbH 3 (SeO 3 ) 2 has been determined from three-dimensional single crystal X-ray diffractometer data obtained at room temperature as discussed by the authors.
Journal ArticleDOI
A SIMPLE ROUTE FOR SYNTHESES OF TRIHALIDE-BRIDGED CARBONYL DIRUTHENIUM(II,III) COMPLEXES: CRYSTAL AND MOLECULAR STRUCTURE OF ttt-[RuIICl2(CO)2(PPh3)2],[(CO)(AsPh3)2RuII(μ-Cl3)RuIIICl2(AsPh3)] AND ([CO)(PPh3)2RuII(μ-Br3)RuIIIBr2(PPh3)], SPECTROSCOPIES, ELECTROCHEMISTRY AND PROPERTIES
Márcio P. de Araujo,Ornela M. Porcu,Alzir A. Batista,Glaucius Oliva,Dulce-Helena F. Souza,Marcos R. Bonfadini,Otaciro R. Nascimento +6 more
TL;DR: The triply halide-bridged binuclear complexes [Ru2Cl5(CO)(AsPh3)3] as mentioned in this paper were obtained from the precursor compounds ttt-[RuX2(CO)2(P)2] and [RuY3(P')2S]·S (Y = Cl or Br; P=PPh3, AsPh3 or P{p-tol}3 and P' = AsPh 3 or PPh3; S=DMA or MeOH, where DMA = N,N'-dimethylacet
Journal ArticleDOI
Crystal structure of ammonium hydrogen malonate
TL;DR: Ammonium hydrogen malonate, NH4HC3H2O4, is monoclinic, space group C2/c, with cell dimensions at 22'°: a=11.214(3), b=8.507(4) A, β=107.29(2) ǫ°; Z=8, Dx= 1.510(3) g cm−3, Dm=1.51(1) gǫ cm−3.
Journal ArticleDOI
(Tertiary phosphine)gold(I) derivatives of 2-pyridones
TL;DR: In this paper, the first structural analysis on a derivative in which the Q ligand is monodentate, reveals that the pyridonato- N ligand was derived from the keto-tautomer, the CO distance being 1.23(2)
Journal ArticleDOI
Transition metal–carbohydrate chemistry. Part 2. Homoleptic diacetoneglucose complexes of aluminium and Group 4 metals
TL;DR: In this article, the synthesis of homoleptic 1,2:5,6-di-O-isopropylidene-α-D-glucofuranose (HL) complexes of aluminium and Group 4 metals (Ti, Zr or Hf) was achieved by ligand displacement from AlEt3 and [M(PhCH2)4] with HL.
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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