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Linear response calculations of electronic g-factors and spin-rotational coupling constants for diatomic molecules with a triplet ground state
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- Engström, Maria (author)
- Linköpings universitet,Institutionen för fysik, kemi och biologi,Tekniska högskolan
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- Minaev, Boris (author)
- Linköpings universitet,Institutionen för fysik, kemi och biologi,Tekniska högskolan
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- Vahtras, Olav (author)
- Linköpings universitet,Institutionen för fysik, kemi och biologi,Tekniska högskolan
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- Elsevier, 1998
- 1998
- English.
- In: Chemical Physics. - : Elsevier. - 0301-0104 .- 1873-4421. ; 237:1-2, s. 149-158
- Journal article (peer-reviewed)
Abstract
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- 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.
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- Engström, Maria
- Minaev, Boris
- Vahtras, Olav
- Å…gren, Hans
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- Linköping University
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