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.

20 pages, 7 figures

References in corpus (3)

• Nonzero angular momentum states of the helium atom in a strong magnetic field
• Ground states of the atoms H, He,...., Ne and their singly positive ions in strong magnetic fields: The high field regime
• The ground state of the carbon atom in strong magnetic fields

Cited by in corpus (6)

• A review on non-relativistic fully numerical electronic structure calculations on atoms and diatomic molecules
• Fully numerical electronic structure calculations on diatomic molecules in weak to strong magnetic fields
• Impurity center in a semiconductor quantum ring in the presence of a radial electric field
• The carbon atom in intense magnetic fields
• Two-dimensional negative donors in magnetic fields
• Insight on Gaussian basis set truncation errors in weak to intermediate magnetic fields with an approximate Hamiltonian