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
Citations
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Journal ArticleDOI
Studies in Werner clathrates. Part 5. Thermal analysis of bis(isothiocyanato)tetra(4-vinylpyridine)nickel(II) Inclusion compounds. Crystal structure of the Ni(NCS)2(4-vipy)4·2CHCl3 clathrate
TL;DR: In this paper, the clathrate structure of Ni(NCS) 2 (4-Vipy) 4 ·2 CHCl 3 has been elucidated and the enthalpy change value for the guest release reaction in each clathration was obtained from the differential thermal analysis.
Journal ArticleDOI
Spectroscopic and x-ray structural study of the copper(ii) complex with schiff base between pyridoxal and benzylamine
TL;DR: Bis(N-benzylpyridoxaldiminato) copper(II) has been prepared and studied in solution and solid state, and the structure was refined by fullmatrix least squares techniques to a conventional agreement factor (on F) of R = 0.045.
Journal ArticleDOI
Synthesis and structural characterization of group 4 ansa-metallocene complexes containing a 1-sila-3-metallacyclobutane ring
TL;DR: In this article, the SiMe 2 bridge was used to increase the dihedral angle between the cyclopentadienyl rings and does not significantly modify the structural paramters within the essentially planar 1-sila-3-metallacyclobutane ring.
Journal ArticleDOI
Synthesis and characterization of a constricted and rigid ligand system for five-coordinate binuclear complexes
TL;DR: In this paper, a generalized synthetic strategy for a rigid ligand system for binuclear metal complexes has been developed, where the ligand coordination environment forces the metal to adopt a trigonal bipyramidal configuration with each of the axial bonds tilted toward each other.
Journal ArticleDOI
The molecular conformation of clonidine hydrochloride, an α-adrenergic agonist
Vivian Cody,George T. DeTitta +1 more
TL;DR: The molecular conformation of the antihypertensive drug clonidine hydrochloride has been shown by crystallographic studies to have a nearly perpendicular arrangement of the phenyl and imidazole rings as described by the torsion angles as discussed by the authors.
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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