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Electronic g-tensors obtained with the mean-field spin-orbit Hamiltonian
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0002-9123-8174
2002 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 351, no 06-maj, 424-430 p.Article in journal (Refereed) Published
Abstract [en]

The accuracy of the atomic mean-field approximation (AMFI) to the spin-orbit interaction Hamiltonian is evaluated for the paramagnetic contribution to electronic g-tensors. A variety of different substances are tested for this purpose for restricted open-shell Hartree-Fock and multi-configuration self-consistent field wave functions. In most cases the introduced error is significantly lower than errors of wave function parameterization. Considering the substantial computational savings, it is argued that the mean-field approximation is warranted given the resolution available in current electron spin resonance experiments.

Place, publisher, year, edition, pages
2002. Vol. 351, no 06-maj, 424-430 p.
Keyword [en]
molecular wave-functions, ano basis-sets, linear-response calculations, ab-initio, coupling-constants, row atoms, phosphorescence
URN: urn:nbn:se:kth:diva-21278DOI: 10.1016/S0009-2614(01)01433-6ISI: 000173490800014OAI: diva2:339976
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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Vahtras, Olav
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