dorsal/arxiv
View SchemaHydrogen molecule in a magnetic field: The lowest states of the Pi manifold and the global ground state of the parallel configuration
| Authors | T. Detmer, P. Schmelcher, L. S. Cederbaum |
|---|---|
| Categories | |
| ArXiv ID | physics/9711003 |
| URL | https://arxiv.org/abs/physics/9711003 |
| DOI | 10.1103/PhysRevA.57.1767 |
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 $\Pi$ manifold are studied for spin singlet and triplet$(M_s = -1) $ as well as gerade and ungerade parity for a broad range of field strengths $0 \leq B \leq 100 a.u.$ 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 $B_c$. As a major result we determine the transition field strengths for the crossings among the lowest $^1\Sigma_g$, $^3\Sigma_u$ and $^3\Pi_u$ states. The global ground state for $B \lesssim 0.18 a.u.$ is the strongly bound $^1\Sigma_g$ state. The crossings of the $^1\Sigma_g$ with the $^3\Sigma_u$ and $^3\Pi_u$ state occur at $B \approx 0.18$ and $B \approx0.39 a.u.$, respectively. The transition between the $^3\Sigma_u$ and $^3\Pi_u$ state occurs at $B \approx 12.3 a.u.$ Therefore, the global ground state of the hydrogen molecule for the parallel configuration is the unbound $^3\Sigma_u$ state for $0.18 \lesssim B \lesssim 12.3 a.u.$ The ground state for $B \gtrsim 12.3 a.u.$ is the strongly bound $^3\Pi_u$ state. This result is of great relevance to the chemistry in the atmospheres of magnetic white dwarfs and neutron stars.
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"abstract": "The electronic structure of the hydrogen molecule in a magnetic field is\ninvestigated for parallel internuclear and magnetic field axes. The lowest\nstates of the $\\Pi$ manifold are studied for spin singlet and triplet$(M_s =\n-1) $ as well as gerade and ungerade parity for a broad range of field\nstrengths $0 \\leq B \\leq 100 a.u.$ For both states with gerade parity we\nobserve a monotonous decrease in the dissociation energy with increasing field\nstrength up to $B = 0.1 a.u.$ and metastable states with respect to the\ndissociation into two H atoms occur for a certain range of field strengths. For\nboth states with ungerade parity we observe a strong increase in the\ndissociation energy with increasing field strength above some critical field\nstrength $B_c$. As a major result we determine the transition field strengths\nfor the crossings among the lowest $^1\\Sigma_g$, $^3\\Sigma_u$ and $^3\\Pi_u$\nstates. The global ground state for $B \\lesssim 0.18 a.u.$ is the strongly\nbound $^1\\Sigma_g$ state. The crossings of the $^1\\Sigma_g$ with the\n$^3\\Sigma_u$ and $^3\\Pi_u$ state occur at $B \\approx 0.18$ and $B \\approx0.39\na.u.$, respectively. The transition between the $^3\\Sigma_u$ and $^3\\Pi_u$\nstate occurs at $B \\approx 12.3 a.u.$ Therefore, the global ground state of the\nhydrogen molecule for the parallel configuration is the unbound $^3\\Sigma_u$\nstate for $0.18 \\lesssim B \\lesssim 12.3 a.u.$ The ground state for $B \\gtrsim\n12.3 a.u.$ is the strongly bound $^3\\Pi_u$ state. This result is of great\nrelevance to the chemistry in the atmospheres of magnetic white dwarfs and\nneutron stars.",
"arxiv_id": "physics/9711003",
"authors": [
"T. Detmer",
"P. Schmelcher",
"L. S. Cederbaum"
],
"categories": [
"physics.chem-ph"
],
"doi": "10.1103/PhysRevA.57.1767",
"title": "Hydrogen molecule in a magnetic field: The lowest states of the Pi manifold and the global ground state of the parallel configuration",
"url": "https://arxiv.org/abs/physics/9711003"
},
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