On the definition of bond orders at correlated level
Most often bond orders have heuristically been defined. In this work we follow a rigorous theoretical procedure looking for an appropriate definition of this concept. The study points out the exchange part of the pair density as a suitable starting point to set up a bond order definition, while the...
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2003
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v374_n5-6_p567_Bochicchio http://hdl.handle.net/20.500.12110/paper_00092614_v374_n5-6_p567_Bochicchio |
| Aporte de: |
| Sumario: | Most often bond orders have heuristically been defined. In this work we follow a rigorous theoretical procedure looking for an appropriate definition of this concept. The study points out the exchange part of the pair density as a suitable starting point to set up a bond order definition, while the definitions based on the fluctuation of electron populations should be restricted to noncorrelated state functions. Numerical calculations are reported to illustrate these conclusions. © 2003 Elsevier Science B.V. All rights reserved. |
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