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Fine and hyperfine ...
Fine and hyperfine structure in three low-lying (3)Sigma(+) states of molecular hydrogen
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Minaev, B. (författare)
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Loboda, O. (författare)
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- Rinkevicius, Zilvinas (författare)
- KTH,Bioteknologi
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- Vahtras, Olav (författare)
- KTH,Bioteknologi
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- Ågren, Hans (författare)
- KTH,Bioteknologi
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(creator_code:org_t)
- Informa UK Limited, 2003
- 2003
- Engelska.
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Ingår i: Molecular Physics. - : Informa UK Limited. - 0026-8976 .- 1362-3028. ; 101:15, s. 2335-2346
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- The fine structure constant (electron spin-spin coupling) and the hyperfine structure parameters (electron-nuclear spin coupling, including spin-rotation and electron-nuclear quadrupole coupling) in the low-lying triplet states b (3)Sigma(u)(+), a (3)Sigma(g)(+) and e (3)Sigma(u)(+) of molecular hydrogen and deuterium are calculated using a recently developed technique with full configu-ration interaction and multiconfiguration self-consistent field wave functions. The second-order spin-orbit coupling contribution to the (3)Sigma(+) states splitting is negligible, and the calculations therefore provide a good estimate of the zero-field splitting based only on the electron spin-spin coupling values. For the bound state a (3)Sigma(g)(+) negligible zero-field splitting is found, in qualitative agreement with the e-a spectrum. The zero-field splitting parameter is considerable for the repulsive b (3)Sigma(u)(+) state (similar or equal to1 cm(-1) ) and of intermediate size for the bound e (3)Sigma(u)(+) state. The isotropic hyperfine coupling constant is very large not only for the valence b (3)Sigma(u)(+) state (1580 MHz) but also for the Rydberg a and e triplet states (similar or equal to1400 MHz). The quadrupole coupling constants for the deuterium isotopes are negligible (0.04-0.07 MHz) for all studied triplet states. The electric dipole activity of the spin sublevels in the triplet-singlet transitions to the ground state is estimated by means of the quadratic response technique.
Nyckelord
- potential-energy curves
- electron-spin-resonance
- ab-initio calculations
- coupling-constants
- diatomic-molecules
- ground-state
- basis-sets
- h2
- h-2
- catalysis
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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