Multicenter Bonding in Open-Shell Systems. A Nonlinear Population Analysis Approach
This study reports an extension of our previously described method of nonlinear population analysis to the study of open-shell systems. The results clearly show that this procedure allows one to detect and to localize the presence of multicenter bonding in this type of system. A comparison between t...
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2000
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v77_n4_p710_Ponec http://hdl.handle.net/20.500.12110/paper_00207608_v77_n4_p710_Ponec |
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| Sumario: | This study reports an extension of our previously described method of nonlinear population analysis to the study of open-shell systems. The results clearly show that this procedure allows one to detect and to localize the presence of multicenter bonding in this type of system. A comparison between the results arising for doublet and triplet states of selected open-shell system from suitable analytical models with those obtained from the self-consistent field unrestricted Hartree-Fock (SCF UHF) calculated values is very satisfactory. In addition to detection of the eventual presence of multicenter bonding in open-shell systems, this approach provides us also with an insight into the nature of 3-center bonding in open-shell systems. © 2000 John Wiley & Sons, Inc. |
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