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

摘要

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 held unrestricted Hartree-Fock (SCF UHP) 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. (C) 2000 John Wiley & Sons, Inc. [References: 21]