Density Functional Calculations of Electronic g-Tensors Using
Spin-Orbit Pseudopotentials and Mean-Field All-Electron
Spin-OrbitOperators

J 2000

Density Functional Calculations of Electronic g-Tensors Using Spin-Orbit Pseudopotentials and Mean-Field All-Electron Spin-OrbitOperators

MALKINA, Olga L.; Juha VAARA; Bernd SCHIMMELPFENNIG; Markéta MUNZAROVÁ; Vladimir G. MALKIN et al.

Základní údaje

Originální název

Density Functional Calculations of Electronic g-Tensors Using Spin-Orbit Pseudopotentials and Mean-Field All-Electron Spin-OrbitOperators

Autoři

MALKINA, Olga L.; Juha VAARA; Bernd SCHIMMELPFENNIG; Markéta MUNZAROVÁ; Vladimir G. MALKIN a Martin KAUPP

Vydání

The Journal of the American Chemical Society, Washington, D.C. American Chemical Society, 2000, 0002-7863

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Impakt faktor

Impact factor: 6.025

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14310/00:00002510

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

Density functional theory; g-tensors; spin-orbit coupling

Štítky

density functional theory, g-tensors, spin-orbit coupling

Změněno: 11. 12. 2000 16:23, doc. Mgr. Markéta Munzarová, Dr. rer. nat.

Anotace

V originále

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.

Návaznosti

MSM 143100011, záměr

Název: Struktura a vazebné poměry, vlastnosti a analýza syntetických a přírodních molekulových ansamblů

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Struktura a vazebné poměry, vlastnosti a analýza syntetických a přírodních molekulových ansamblů

Citovat

MALKINA, Olga L.; Juha VAARA; Bernd SCHIMMELPFENNIG; Markéta MUNZAROVÁ; Vladimir G. MALKIN a 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, roč. 122, č. 38, s. 9206-9218. ISSN 0002-7863.

@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 a 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, roč.~122, č.~38, s.~9206-9218. ISSN~0002-7863.

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