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Linear response calculations of electronic g-factors and spin-rotational coupling constants for diatomic molecules with a triplet ground state
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.ORCID iD: 0000-0002-2167-2450
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
1998 (English)In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 237, no 1-2, 149-158 p.Article in journal (Refereed) Published
Abstract [en]

Electronic g-factors for ESR spectra of a number of diatomic molecules with a ground X3Σ- state and their electronic spin-rotational coupling constants have been calculated by a linear response method. General expressions are used for the second order correction to the electronic g-factor which account for spin-orbit coupling induced admixtures from all excited triplet states to the ground state orbital magnetism. First order corrections - the spin-Zeeman kinetic energy contribution and the one-electron spin-Zeeman gauge contribution - to the g-factor are also accounted for. Calculated g-factors and spin-rotational coupling constants are in a good agreement with available experimental data. In particular, the positive, anomalous, sign of the spin-rotational coupling constant of the PF radical is reproduced.

Place, publisher, year, edition, pages
Elsevier, 1998. Vol. 237, no 1-2, 149-158 p.
National Category
Natural Sciences
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URN: urn:nbn:se:liu:diva-100525DOI: 10.1016/S0301-0104(98)00188-8OAI: oai:DiVA.org:liu-100525DiVA: diva2:662856
Note

cited By (since 1996)35

Available from: 2013-11-08 Created: 2013-11-08 Last updated: 2017-12-06Bibliographically approved

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Engström, Maria

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