Multicenter bonding in open-shell systems. A nonlinear population analysisapproach

This study reports an extension of our previously described method of nonli near population analysis to the study of open-shell systems. The results cl early show that this procedure allows one to detect and to localize the pre sence of multicenter bonding in this type of system. A comparison between t he results arising for doublet and triplet states of selected open-shell sy stem from suitable analytical models with those obtained from the self-cons istent held unrestricted Hartree-Fock (SCF UHP) calculated values is very s atisfactory. In addition to detection of the eventual presence of multicent er bonding in open-shell systems, this approach provides us also with an in sight into the nature of 3-center bonding in open-shell systems. (C) 2000 J ohn Wiley & Sons, Inc.