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On-Top Ratio for Atoms and Molecules
Rebecca K Carlson1, Donald G Truhlar1, Laura Gagliardi1
1Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455-0431 , United States.
Abstract:
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.
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