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- W2951256013 abstract "It is known that the asymptotic decay of the electron density $n(br)$ outside a molecule is informative about its first ionization potential $I_0$, $n(|br|toinfty) sim text{exp}(-2sqrt{2I_0},r)$. This dictates the orbital energy of the highest occupied Kohn-Sham (KS) molecular orbital (HOMO) to be $epsilon_H=-I_0$, if the KS potential goes to zero at infinity. However, when the Kohn-Sham HOMO has a nodal plane, the KS density in that plane will decay as $exp{(-2sqrt{-2epsilon_{H-1}},r)}$. Conflicting proposals exist for the KS potential: from exact exchange calculations it has been found that the KS potential approaches a {em positive} constant in the plane, but from the assumption of isotropic decay of the exact (interacting) density it has been concluded this constant needs to be {em negative}. Here we show that either 1) the exact density decays differently (according to the second ionization potential $I_1$) in the HOMO nodal plane than elsewhere, and the KS potential has a regular asymptotic behavior (going to zero everywhere) provided that $epsilon_{H-1}=-I_1$; or 2) the density does decay like $text{exp}(-2sqrt{2I_0},r)$ everywhere but the KS potential exhibits strongly irregular if not divergent behavior around (at) the nodal plane.11 pages, 5 figures" @default.
- W2951256013 created "2019-06-27" @default.
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- W2951256013 date "2011-09-10" @default.
- W2951256013 modified "2023-09-27" @default.
- W2951256013 title "Asymptotic behavior of the electron density and the Kohn-Sham potential in case of a Kohn-Sham HOMO nodal plane" @default.
- W2951256013 hasPublicationYear "2011" @default.
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