Coherent X-Ray Scattering for the Hydrogen Atom in the Hydrogen Molecule

• Robert F. Stewart

  Department of Chemistry, University of Washington, Seattle, Washington

• Ernest R. Davidson

  Department of Chemistry, University of Washington, Seattle, Washington

• William T. Simpson

  Department of Chemistry, University of Washington, Seattle, Washington

抄録

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 Å 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.

収録刊行物

• The Journal of Chemical Physics

  The Journal of Chemical Physics 42 (9), 3175-3187, 1965-05-01

  AIP Publishing

キーワード

• Physical and Theoretical Chemistry
• General Physics and Astronomy

詳細情報

• CRID: 1360292619770138752
• NII論文ID: 30015728073
• DOI: 10.1063/1.1696397
• ISSN: 10897690
• ISSN: 00219606
• ISSN: http://id.crossref.org/issn/00219606
• Web Site: https://pubs.aip.org/aip/jcp/article-pdf/42/9/3175/18837752/3175_1_online.pdf
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