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Author(s)

     Awadh N. Tripathi, Hartmut L. Schmider, Vedene H. Smith, Jr.

Title

     Directional Compton profiles and reciprocal form factors for the isoelectronic hydrides PH3, H2S and HCl

Publication Name

     Journal of Physics B: Atomic, Molecular and Optical Physics

Publication Type

     Journal
Publisher
     
Place
     
Editor(s)
     
Number
     
School
     
Volume
      36
Chapter
     
Pages
      4581–4593
Other Publication Information
     
Publication Year
     2003
Abstract
     Isotropic and directional Compton profiles (J (q)) and reciprocal form factors (B(s)), as well as momentum densities and various momentum expectation values, were evaluated for the 18-electron hydrides PH3, H2S andHCl in their ground states, as well as for the argon atom. Density functional theory, Møller–Plesset and configuration interaction wavefunctions were employed for this purpose. Components of the J (q) and B(s) were obtained for several directions relevant to the molecular structure of these molecules. Results were obtained using a configuration interaction wavefunction with singles and doubles, and analysed by means of difference curves with the corresponding isotropic and self-consistent field results.
Keywords
     
Website
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Paper Status
     Published
DOI / Publication ID
     



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