Comparison of Condensed-Pair and Separated-Pair Models: Application to the Ground State of Benzene
A calculation is presented for the π electrons of the ground state of benzene using the condensed-pair model (method of biorbitals). The results are compared with previous calculations using the separated-pair model. It is concluded that the model is inappropriate for many-electron systems that are...
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| Veröffentlicht in: | The Journal of chemical physics 1968-01, Vol.48 (9), p.4300-4303 |
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| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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| Zusammenfassung: | A calculation is presented for the π electrons of the ground state of benzene using the condensed-pair model (method of biorbitals). The results are compared with previous calculations using the separated-pair model. It is concluded that the model is inappropriate for many-electron systems that are well represented as separated pairs, but will give moderately good results for systems of delocalized electron pairs. |
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| ISSN: | 0021-9606 1089-7690 |
| DOI: | 10.1063/1.1669772 |