TY - JOUR
T1 - Calculation of electronic g-tensors using a relativistic density functional Douglas-Kroll method
AU - Neyman, Konstantin M.
AU - Ganyushin, Dmitri I.
AU - Matveev, Alexei V.
AU - Nasluzov, Vladimir A.
PY - 2002/5/16
Y1 - 2002/5/16
N2 - We present a novel scheme to calculate electronic g-tensor values of doublet-state systems within a density functional method and discuss the implementation and results of first applications. The method employs two-component eigenfunctions of the Kohn-Sham equation where spin-orbit effects are taken into account self-consistently. Therefore, the g-tensor can be treated as first-order property with respect to the perturbation by external magnetic field alone. The Zeeman energy splitting, an inherently relativistic effect, is naturally and transparently determined by the two-component ground-state wave function (Kramers doublet) without invoking virtual states. Abandoning the widely accepted perturbative treatment of the spin-orbit term makes the present method also applicable to molecular systems with considerable spin-orbit interaction. Conceivable improvements of the method performance are proposed and discussed.
AB - We present a novel scheme to calculate electronic g-tensor values of doublet-state systems within a density functional method and discuss the implementation and results of first applications. The method employs two-component eigenfunctions of the Kohn-Sham equation where spin-orbit effects are taken into account self-consistently. Therefore, the g-tensor can be treated as first-order property with respect to the perturbation by external magnetic field alone. The Zeeman energy splitting, an inherently relativistic effect, is naturally and transparently determined by the two-component ground-state wave function (Kramers doublet) without invoking virtual states. Abandoning the widely accepted perturbative treatment of the spin-orbit term makes the present method also applicable to molecular systems with considerable spin-orbit interaction. Conceivable improvements of the method performance are proposed and discussed.
UR - http://www.scopus.com/inward/record.url?scp=0037118402&partnerID=8YFLogxK
U2 - 10.1021/jp0204253
DO - 10.1021/jp0204253
M3 - Article
AN - SCOPUS:0037118402
SN - 1089-5639
VL - 106
SP - 5022
EP - 5030
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 19
ER -