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'Bond direc tionality' in keywords Facet   Publication Year 1993  [X]
Facet   section ZfN Section A:Volume 048  [X]
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1Author    SudhirA. Kulkarni, ShridharR. GadreRequires cookie*
 Title    On the Topography of Electron Momentum Densities of Linear Molecules  
 Abstract    A topographical study of the electron momentum density (EMD) of some linear molecules is presented with special emphasis on the bond-directionality principle. A new approach to the bond-directionality (BD) principle has been proposed. This is based on the analysis of curvatures of critical points at p = 0 and elsewhere on the bonding axis. The linear molecules are classified into three broad categories: those which fully obey or disobey the BD principle as well as those which satisfy it only partly. The Laplacian of the EMD at p = 0 has been associated with the quality of the wavefunction via the electron density in the tail region. Also, the similarity in the critical structure of both the EMD and the spherically averaged EMD at the origin is brought out. 
  Reference    Z. Naturforsch. 48a, 145—150 (1993); received January 3 1992 
  Published    1993 
  Keywords    Electron momentum densities, Eigenvalues, Critical points, Topography, Bond direc-tionality 
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 TEI-XML for    default:Reihe_A/48/ZNA-1993-48a-0145.pdf 
 Identifier    ZNA-1993-48a-0145 
 Volume    48