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| Author(s) Hartmut Schmider |
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| Title Wigner Functions and Bond Orders |
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| Publication Name Z. Phys. Chem. |
Publication Type Journal |
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| Publisher Oldenbourg Wissenschaftsverlag |
Place Munich |
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| Editor(s) |
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| Number |
School |
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| Volume 220 |
Chapter |
Pages 859-884 |
| Other Publication Information |
Publication Year 2006 |
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| 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. |
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| Keywords Wigner Function, Parity Function, Bond Orders, Density Matrix, Covalent Bonds |
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| Website http:// |
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| Paper Status Published |
DOI / Publication ID |
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