Linear response calculations of electronic g-factors and spin-rotational coupling constants for diatomic molecules with a triplet ground state
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
Electronic g-factors for ESR spectra of a number of diatomic molecules with a ground X3Î£- 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.
IdentifiersURN: urn:nbn:se:liu:diva-100525DOI: 10.1016/S0301-0104(98)00188-8OAI: oai:DiVA.org:liu-100525DiVA: diva2:662856
cited By (since 1996)352013-11-082013-11-082013-11-20Bibliographically approved