Hydrogen molecule in a magnetic field: The lowest states of the Pi manifold and the global ground state of the parallel configuration
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(Ms = -1) as well as gerade and ungerade parity for a broad range of field strengths 0 ≤ B ≤ 100 a.u. For both states with gerade parity we observe a monotonous decrease in the dissociation energy with increasing field strength up to B = 0.1 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 Bc. As a major result we determine the transition field strengths for the crossings among the lowest 1g, 3u and 3u states. The global ground state for B 0.18 a.u. is the strongly bound 1g state. The crossings of the 1g with the 3u and 3u state occur at B ≈ 0.18 and B ≈0.39 a.u., respectively. The transition between the 3u and 3u state occurs at B ≈ 12.3 a.u. Therefore, the global ground state of the hydrogen molecule for the parallel configuration is the unbound 3u state for 0.18 B 12.3 a.u. The ground state for B 12.3 a.u. is the strongly bound 3u state. This result is of great relevance to the chemistry in the atmospheres of magnetic white dwarfs and neutron stars.
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