화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.123, No.38, 8294-8304, 2019
On-Top Ratio for Atoms and Molecules
The on-top ratio, R, is the ratio of the on-top pair density to the square of half the total density. Here, we explore the on-top ratio as a tool to understand different types of bonds, including covalent, polar covalent, ionic, and dispersion-dominated weak interactions. We show for several diatomic molecules and for ethylene that the partial derivative of R is a useful indicator of covalent-bond breaking. R also presents a local maximum for each electron shell when all electrons are correlated.