Electronic g-tensors obtained with the mean-field spin-orbit Hamiltonian
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
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.
molecular wave-functions, ano basis-sets, linear-response calculations, ab-initio, coupling-constants, row atoms, phosphorescence
IdentifiersURN: urn:nbn:se:kth:diva-21278DOI: 10.1016/S0009-2614(01)01433-6ISI: 000173490800014OAI: oai:DiVA.org:kth-21278DiVA: diva2:339976
QC 201005252010-08-102010-08-10Bibliographically approved