화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.115, No.5, 852-867, 2011
Atoms and Bonds in Molecules from Radial Densities
Radial densities are explored as an alternative method for partitioning the molecular density into atomic regions and bonding I a I regions. The radial densities for atoms. in molecules are similar to those of an isolated atom. The method may also provide an alternative to Bragg-Slater radii.