화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.108, No.18, 4132-4137, 2004
Studies of population analysis at the correlated level: Determination of three-center bond indices
This paper constitutes an extension of our previous works on multicenter bondings and bond orders in order to determine three-center indices at the correlated level. A new manipulation of our algorithms allows us to establish suitable relationships between three-center bond indices, two-center bond ones, and the number of effectively unpaired electrons, at any level of theory. Several numerical calculations of population analysis, in selected molecules, are carried out, and the results are analyzed and discussed.