Non-isotropic cusp conditions and regularity of the electron density of molecules at the nuclei (Q2384996)

Consider a non-relativistic \(N\)-electron molecule with the nuclei fixed in \(\mathbb R^3\). According to Kato's theorem [\textit{T. Kato}, Commun. Pure Appl. Math. 10, 151--177 (1957; Zbl 0077.20904)], the molecular electron density \(\rho(x)\) (\(x = r \omega\) designates the polar coordinates) associated with the eigenfunction \(\Psi\) of a given \(N\)-electron molecule obeys the so-called Kato's cusp condition at the nuclei. The present work aims to examine the regularity properties of \(\rho(x)\) at the nuclei and to derive the representation \(\rho(x) = \exp(F(x)) \mu(x)\) where \(F(x)\) depends only on the nuclear charges and nuclear positions, and \(\mu(x)\) possesses locally essentially bounded second derivatives. The identities obtained in this work can be interpreted similarly to Kato's cusp condition. The example with the hydrogenic atoms demonstrates a sharpness of the obtained results.