화학공학소재연구정보센터
Journal of Chemical Physics, Vol.119, No.15, 7643-7650, 2003
Curvature of interatomic surfaces. II. Origin and systematics
We investigate the origin of the local curvatures of the interatomic surfaces of the theory of atoms in molecules. The analytic expressions obtained in a previous work are used as a basic guide to this end, and several simplified models of the electron density between a pair of interacting atoms demonstrate that the stiffness difference in the atomic densities near the bond critical points controls their signs and magnitudes. Some steps toward a systematic evaluation of the curvatures of simple molecules have also been taken, and a number of correlations between these curvatures and chemically relevant atomic properties are presented. (C) 2003 American Institute of Physics.