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Author(s)
     Hartmut Schmider
Title
     Wigner Functions and Bond Orders
Publication Name
     Z. Phys. Chem.
Publication Type
     Journal
Publisher
     Oldenbourg Wissenschaftsverlag
Place
      Munich
Editor(s)
     
Number
     
School
     
Volume
      220
Chapter
     
Pages
      859-884
Other Publication Information
     
Publication Year
     2006
Abstract
     The momentum-space origin of the Wigner function for electronic systems gives a convenient fingerprint of the bonding situation in a molecule. This is owing to its connection to the off-diagonal regions of the one-particle reduced density matrix which are known to map the covalent sharing of electrons in a bound system. Since the topology of this “Parity Function” follows similar patterns than the commonly employed bond orders based on population analysis, this article endeavors to correlate the values of the parity function at special points in real space with such bond orders. We also point out a relationship between the parity function and experimentally obtainable scattering cross-sections.
Keywords
     Wigner Function, Parity Function, Bond Orders, Density Matrix, Covalent Bonds
Website
     http://
Paper Status
     Published
DOI / Publication ID
     



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