| MALKINA, Olga L., Juha VAARA, Bernd SCHIMMELPFENNIG, Markéta MUNZAROVÁ, Vladimir G. MALKIN and Martin KAUPP. Density Functional Calculations of Electronic g-Tensors Using Spin-Orbit Pseudopotentials and Mean-Field All-Electron Spin-OrbitOperators. The Journal of the American Chemical Society. Washington, D.C.: American Chemical Society, 2000, vol. 122, No 38, p. 9206-9218. ISSN 0002-7863. |
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@article{344292,
author = {Malkina, Olga L. and Vaara, Juha and Schimmelpfennig, Bernd and Munzarová, Markéta and Malkin, Vladimir G. and Kaupp, Martin},
article_location = {Washington, D.C.},
article_number = {38},
keywords = {Density functional theory; g-tensors; spin-orbit coupling},
language = {eng},
issn = {0002-7863},
journal = {The Journal of the American Chemical Society},
title = {Density Functional Calculations of Electronic g-Tensors Using Spin-Orbit Pseudopotentials and Mean-Field All-Electron Spin-OrbitOperators},
volume = {122},
year = {2000}
}
TY - JOUR
ID - 344292
AU - Malkina, Olga L. - Vaara, Juha - Schimmelpfennig, Bernd - Munzarová, Markéta - Malkin, Vladimir G. - Kaupp, Martin
PY - 2000
TI - Density Functional Calculations of Electronic g-Tensors Using Spin-Orbit Pseudopotentials and Mean-Field All-Electron Spin-OrbitOperators
JF - The Journal of the American Chemical Society
VL - 122
IS - 38
SP - 9206
EP - 9206
PB - American Chemical Society
SN - 00027863
KW - Density functional theory
KW - g-tensors
KW - spin-orbit coupling
N2 - Modern density-functional methods for the calculation of electronic g-tensors have been implemented within the framework of the deMon code. All relevant perturbation operators are included. Particular emphasis has been placed on accurate yet efficient treatment of the two-electron spin-orbit terms. At an all-electron level, the computationally inexpensive atomic mean-field approximation is shown to provide spin-orbit contributions in excellent agreement with the results obtained using explicit one- and two-electron spin-orbit integrals. Spin-other-orbit contributions account for up to 25-30% of the two-electron terms and may thus be non-negligible. For systems containing heavy atoms we use a pseudopotential treatment, where quasirelativistic pseudopotentials are included in the Kohn-Sham calculation whereas appropriate spin-orbit pseudopotentials are used in the perturbational treatment of the g-tensors. This approach is shown to provide results in good agreement with the all-electron treatment, at moderate computational cost. Due to the atomic nature of both mean-field all-electron and pseudopotential spin-orbit operators used, the two approaches may even be combined in one calculation. The atomic character of the spin-orbit operators may also be used to analyze the contributions of certain atoms to the paramagnetic terms of the g-tensors. The new methods have been applied to a wide variety of species, including small main group systems, aromatic radicals, as well as transition metal complexes.
ER -
MALKINA, Olga L., Juha VAARA, Bernd SCHIMMELPFENNIG, Markéta MUNZAROVÁ, Vladimir G. MALKIN and Martin KAUPP. Density Functional Calculations of Electronic g-Tensors Using Spin-Orbit Pseudopotentials and Mean-Field All-Electron Spin-OrbitOperators. \textit{The Journal of the American Chemical Society}. Washington, D.C.: American Chemical Society, 2000, vol.~122, No~38, p.~9206-9218. ISSN~0002-7863.
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