Finite-difference calculations for atoms and diatomic molecules in strong magnetic and static electric fields

Abstract

Fully numerical mesh solutions of 2D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of atoms and molecules in strong external fields where neither the external field nor the internal interactions can be considered as a perturbation. The applications of the present approach include calculations of atoms and diatomic molecules in strong static electric and magnetic fields. For the latter we have carried out Hartree-Fock calculations for He, Li, C and several other atoms. This yields in particular the first comprehensive investigation of the ground state configurations of the Li and C atoms in the whole range of magnetic fields (0<B<10000 a.u.) and a study of the ground state electronic configurations of all the atoms with 1<Z<11 and their ions A^+ in the high-field fully spin-polarised regime. The results in a case of a strong electric field relate to single-electron systems including the correct solution of the Schroedinger equation for the H_2^+ ion (energies and decay rates) and the hydrogen atom in strong parallel electric and magnetic fields.