Nuclear critical charge for two-electron ion in Lagrange mesh method

preprint2014arXivOpen access

Abstract

The Schroedinger equation for two electrons in the field of a charged fixed center ZZ is solved with the Lagrange mesh method for charges close to the critical charge ZcrZ_{cr}. We confirm the value of the nuclear critical charge ZcrZ_{cr} recently calculated in Estienne et al. {\em Phys. Rev. Lett. \bf 112}, 173001 (2014) to 11 decimal digits using an inhomogeneous (non-uniform) three-dimensional lattice of size 70×70×2070 \times 70 \times 20. We show that the ground state energy for H−^- is accurate to 14 decimals on the lattice 50×50×4050 \times 50 \times 40 in comparison with the highly accurate result by Nakashima-Nakatsuji, {\it J. Chem. Phys. \bf 127}, 224104 (2007).

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