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Multicenter bonding in open-shell systems. A nonlinear population analysis approach

✍ Scribed by Robert Ponec; Alicia Torre; Luis Lain; Roberto C. Bochicchio

Publisher: John Wiley and Sons
Year: 2000
Tongue: English
Weight: 153 KB
Volume: 77
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(2000)77:4<710::aid-qua3>3.0.co;2-x

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✦ Synopsis

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.

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