Abstract
The electronic structure of the hydrogen molecule in a magnetic field is investigated for parallel internuclear and magnetic field axes. The lowest states of the manifold are studied for spin singlet and triplet as well as gerade and ungerade parity for a broad range of field strengths a.u. For both states with gerade parity we observe a monotonic decrease in the dissociation energy with increasing field strength up to a.u. and metastable states with respect to the dissociation into two H atoms occur for a certain range of field strengths. For both states with ungerade parity we observe a strong increase in the dissociation energy with increasing field strength above some critical field strength As a major result we determine the transition field strengths for the crossings among the lowest and states. The global ground state for a.u. is the strongly bound state. The crossings of the with the and state occur at and a.u., respectively. The transition between the and the state occurs at a.u. Therefore, the global ground state of the hydrogen molecule for the parallel configuration is the unbound state for a.u. The ground state for a.u. is the strongly bound state. This result is of great relevance to the chemistry in the atmospheres of magnetic white dwarfs and neutron stars.
- Received 2 September 1997
DOI:https://doi.org/10.1103/PhysRevA.57.1767
©1998 American Physical Society