Hydrogen Molecule in a Magnetic Field: The Global Ground State of the Parallel Configuration

Thomas Detmer, Peter Schmelcher and Lorenz S. Cederbaum
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Thomas Detmer: Universität Heidelberg, Theoretische Chemie, Physikalisch-Chemisches Institut
Peter Schmelcher: Universität Heidelberg, Theoretische Chemie, Physikalisch-Chemisches Institut
Lorenz S. Cederbaum: Universität Heidelberg, Theoretische Chemie, Physikalisch-Chemisches Institut

A chapter in High Performance Computing in Science and Engineering ’98, 1999, pp 161-175 from Springer

Abstract: Abstract The electronic structure of the hydrogen molecule in a magnetic field is investigated for parallel internuclear and magnetic field axes. The lowest states with 1Σg, 3Σu, and 3∏u symmetry are studied for a broad range of field strengths 0 ≤ B ≤ 100 a.u. As a major result we determine the transition field strengths for the crossings among these states: The global ground state for B ≲ 0.18 a.u. is the strongly bound 1Σg state. The crossing of the 1Σg with the 3Σu state occurs at B ≈ 0.18 a.u. while the crossing between the 3Σu and 3∏u state occurs at B ≈ 12.3 a.u. Therefore, the global ground state of the hydrogen molecule for the parallel configuration is the unbound 3Σu state for 0.18 ≲ B ≲ 12.3 a.u. The ground state for B ≳ 12.3 a.u. is the strongly bound 3∏u state. This result is of great relevance to the chemistry in the atmospheres of magnetic white dwarfs and neutron stars.

Keywords: Field Strength; Magnetic Field Strength; Dissociation Energy; Hydrogen Molecule; Internuclear Distance (search for similar items in EconPapers)
Date: 1999
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-642-58600-2_18

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DOI: 10.1007/978-3-642-58600-2_18

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