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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Crystal structure and magnetic properties of the S =1 quasi one-dimensional ferromagnet [(CH3)3NH]NiCl3⋯2H2O
TL;DR: The crystal structure of [(CH 3 ) 3 NH]NiCl 3 ·2H 2 O is found to be orthorhombic, space group Pnma, with a = 16.677(5) A, b = 7.169(2) A and c = 8.103(2).
Journal ArticleDOI
Post-Hartree-Fock methods for Hirshfeld atom refinement: are they necessary? Investigation of a strongly hydrogen-bonded molecular crystal
Erna K. Wieduwilt,Giovanni Macetti,Lorraine A. Malaspina,Dylan Jayatilaka,Simon Grabowsky,Alessandro Genoni +5 more
TL;DR: In this article, the Hirshfeld atom refinement (HAR) method was used for refining X-ray crystal structures that is able to provide bond lengths involving hydrogen atoms in statistical agreement with those derived from neutron diffraction data, provided the data reach 0.8-A resolution.
Journal ArticleDOI
Crystal and molecular structures of three M(NS)2 transmetalating agents (NS is a monoanionic S-methyl hydrazinecarbodithioate Schiff base; M = Co, Zn)
TL;DR: The crystal and molecular structures of the M(NS) 2 transmetalating agents bis-(S-methyl-isopropylidenehydrazinecarbodithioato) cobalt(II), its zinc analog and bis-(smethyl-benzylideneshydrasinecarbode carbodithiotes) zinc(II) are reported in this paper.
Journal ArticleDOI
Physico-chemical parameter correlations in the [RuCl2(CO)(L) (PPh3)2] complexes (L = N-heterocycles)
Karen Wohnrath,Alzir A. Batista,Antonio G. Ferreira,Julio Zukerman-Schpector,Luiz Antonio Andrade de Oliveira,Eduardo E. Castellano +5 more
TL;DR: In this paper, a good correlation is found between observed and calculated electrochemical potentials; E 1 2 vs pKa or (Gp, σm) for a series of similar ligands.
Journal ArticleDOI
Organotin biocides. X. Synthesis, structure and biocidal activity of organotin derivatives of 2‐mercaptobenzothiazole, 2‐mercaptobenzoxazole and 2‐mercaptobenzimidazole
TL;DR: In this paper, the crystal structure of the triorganotin derivatives of 2-mercaptobenzothiazole (Hmbt) and two other triorganin derivatives of Hmbi and Hmbo have been determined and their structures characterised by spectroscopic methods.
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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