TY - JOUR
T1 - On-Top Ratio for Atoms and Molecules
AU - Carlson, Rebecca K.
AU - Truhlar, Donald G.
AU - Gagliardi, Laura
N1 - Funding Information:
The authors are grateful to Prachi Sharma for helpful discussions. This work was supported in part by the National Science Foundation by grant no. CHE-1746186.
Publisher Copyright:
© 2019 American Chemical Society.
PY - 2019/5/5
Y1 - 2019/5/5
N2 - 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.
AB - 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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U2 - 10.1021/acs.jpca.9b04259
DO - 10.1021/acs.jpca.9b04259
M3 - Article
C2 - 31436419
AN - SCOPUS:85072686560
SN - 1089-5639
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
ER -