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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Molecular Structure of Benzo(a)pyrene 4,5-Oxide
TL;DR: It has been shown that the oxide rings of the K-region oxides of the two potent carcinogens BP and 7,12-dimethylbenz(a)anthracene are not similar in dimensions.
Journal ArticleDOI
Reactivity of the triethylphosphinecarbon disulfide adduct Et3PCS2 toward iron(II) cations in the presence of the bis(tertiary phosphines), depe, and diphos, x-ray crystal structures of the complexes [(depe)2Fe(S2CPEt3)](BPh4)2 and [(depe)2Fe(S2CH)](BPh4)
TL;DR: In this article, the structure of the triethylphosphinecarbon disulfide adduct Et 3 PCS 2 with iron(II) aquocations in the presence of the bis(tertiary phosphines) depe or diphos was determined from counter diffraction X-ray data.
Journal ArticleDOI
Bis(alkylzink)substituiertes Phosphan und Sulfan sowie deren schweren Homologen des Typs E[ZnC(SiMe3)3]2 (E=PSiiPr3, AsSiiPr3, S, Se, Te)
TL;DR: In this article, the metathesis reaction of lithium tri iso propylsilylphosphanide with 2 gives tris(trimethylsilylsilyl)methylzinc tri iso polysilicon chloride with 2 yields bis[tris[trimylzinc]methylzink] sulfide 3a and -arsanide 3b, respectively.
Journal ArticleDOI
Methylmetall(III)‐Stickstoffverbindungen mit oligocyclischer sowie mit Käfigstruktur (MIII = Al, Ga, In)
TL;DR: In this article, the authors show that the reaction of Br2Ga-N(H)SiMe3 with lithium methanide in a 1:2 ratio is formed in ca. 60% yield.
Journal ArticleDOI
Acyl- und Alkylidenphosphane. XI[1]. Synthese, Molekül-und Kristallstruktur des 1,2-Bis (2′,2′-dimethylpropionyl)-1, 2-diphenyldiphosphans
TL;DR: In this paper, the X-ray structure determination of 1,2-dimethylpropionyl-phenyl-phosphine and bis[bis(trimethylsily)amino]mercury was carried out in the non-centrosymmetric space group Pca21 with a = 22.13(1); b = 17.59(2); c = 11.14(2) A; Z = 8.89 A gegenuber dem Standardwert verlangert.
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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