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Fine and hyperfine structure in three low-lying (3)Sigma(+) states of molecular hydrogen
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0003-2729-0290
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0002-9123-8174
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2003 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 101, no 15, 2335-2346 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2003. Vol. 101, no 15, 2335-2346 p.
Keyword [en]
potential-energy curves, electron-spin-resonance, ab-initio calculations, coupling-constants, diatomic-molecules, ground-state, basis-sets, h2, h-2, catalysis
Identifiers
URN: urn:nbn:se:kth:diva-22786DOI: 10.1080/0026897031000108041ISI: 000185137000003OAI: oai:DiVA.org:kth-22786DiVA: diva2:341484
Note
QC 20100525Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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Vahtras, OlavÅgren, Hans

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