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 |
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paper:paper_00092614_v374_n5-6_p567_Bochicchio |
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paper:paper_00092614_v374_n5-6_p567_Bochicchio2023-06-08T14:33:45Z 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 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. 2003 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 |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| description |
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. |
| title |
On the definition of bond orders at correlated level |
| spellingShingle |
On the definition of bond orders at correlated level |
| title_short |
On the definition of bond orders at correlated level |
| title_full |
On the definition of bond orders at correlated level |
| title_fullStr |
On the definition of bond orders at correlated level |
| title_full_unstemmed |
On the definition of bond orders at correlated level |
| title_sort |
on the definition of bond orders at correlated level |
| publishDate |
2003 |
| url |
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 |
| _version_ |
1768542531792928768 |