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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Journal ArticleDOI
Synthesis and structure of Ru(CO)4[P(OCH3)3]. The conformation of the trimethyl phosphite ligand in complexes
TL;DR: In this paper, the crystal structure of Ru(CO)4[P(OCH3)3] was determined from three-dimensional X-ray data collected by counter methods.
Journal ArticleDOI
Synthesis of 2,2′,5,5′‐Tetraphenyl‐1,1′‐diarsacalcocene and ‐strontocene
Journal Article
Bay Region Distortions in Cyclopenta[a]phenanthrenes
Setsuo Kashino,David E. Zacharias,Richard M. Peck,Jenny P. Glusker,Tarlochan S. Bhatt,Maurice M. Coombs +5 more
TL;DR: Two newly synthesized cyclopenta[a]phenanthrenes, namely the 1-methyl (VIII) and 7,11-dimethyl (VII) derivatives of the parent ketone 15,16-dihydrocyclopenta[anthren-17-one) have been tested for their capacity to produce skin tumors in mice and shown the effects of steric interactions and substitutions on the bay-region geometry.
Journal ArticleDOI
Conformational studies of small ring derivatives by x-ray crystallography—I
Journal ArticleDOI
Naturally-occurring acetylenic compounds and derivatives. Regio- and stereocontrolled chloroformylation of 2-(1-propynyl)thiophene and 2-phenyl-5-(1-propynyl) thiophene
TL;DR: In this paper, the structure and stereochemistry of 2,4-dinitrophenylhydrazone (10) were unequivocally established by X-ray diffraction of a single crystal of 10.
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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