Density functional calculations of NMR and EPR parameters for
heavy-element compounds.

D 2000

Density functional calculations of NMR and EPR parameters for heavy-element compounds.

KAUPP, Martin, Juha VAARA, Markéta MUNZAROVÁ, Olga L. MALKINA, Vladimir G. MALKIN et. al.

Základní údaje

Originální název

Density functional calculations of NMR and EPR parameters for heavy-element compounds.

Autoři

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

Vydání

Washington, D.C. Book of Abstracts, 219th ACS National Meeting, od s. COMP-014, 1 s. 2000

Nakladatel

American Chemical Society

Další údaje

Jazyk

angličtina

Typ výsledku

Stať ve sborníku

Obor

10403 Physical chemistry

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Kód RIV

RIV/00216224:14310/00:00002513

Organizační jednotka

Přírodovědecká fakulta

ISBN

0-8412-3731-X

Klíčová slova anglicky

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

Štítky

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

Změněno: 11. 12. 2000 16:38, doc. Mgr. Markéta Munzarová, Dr. rer. nat.

Anotace

V originále

The implementation and application of d. functional methods to calc. NMR and EPR parameters (e.g. chem. shifts, spin-spin coupling consts., electronic g-tensors, hyperfine and nuclear quadrupole coupling consts.) for heavy element compds. is reported. Emphasis will be placed on the use of effective core potentials (ECPs) to include efficiently scalar relativistic effects, and of spin-orbit pseudopotentials (SO-ECPs) to account at the same time for spin-orbit coupling. Among other things, this allows us to compute spin-orbit corrections to NMR chem. shifts of light nuclei in the neighborhood of heavy atoms (e.g. for ligands in transition metal complexes). Using this new ECP-SO/ECP based approach, EPR electronic g-tensors may be calcd. even for large systems with many heavy atoms. Application examples to various areas of heavy-element chem. will be discussed. 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

KAUPP, Martin, Juha VAARA, Markéta MUNZAROVÁ, Olga L. MALKINA a Vladimir G. MALKIN. Density functional calculations of NMR and EPR parameters for heavy-element compounds. In Book of Abstracts, 219th ACS National Meeting. Washington, D.C.: American Chemical Society, 2000, s. COMP-014, 1 s. ISBN 0-8412-3731-X.

@inproceedings{344303,
   author = {Kaupp, Martin and Vaara, Juha and Munzarová, Markéta and Malkina, Olga L. and Malkin, Vladimir G.},
   address = {Washington, D.C.},
   booktitle = {Book of Abstracts, 219th ACS National Meeting},
   keywords = {Density functional theory; g-tensors; spin-orbit coupling},
   language = {eng},
   location = {Washington, D.C.},
   isbn = {0-8412-3731-X},
   pages = {COMP-014},
   publisher = {American Chemical Society},
   title = {Density functional calculations of NMR and EPR parameters for heavy-element compounds.},
   year = {2000}
}

TY  - JOUR
ID  - 344303
AU  - Kaupp, Martin - Vaara, Juha - Munzarová, Markéta - Malkina, Olga L. - Malkin, Vladimir G.
PY  - 2000
TI  - Density functional calculations of NMR and EPR parameters for heavy-element compounds.
PB  - American Chemical Society
CY  - Washington, D.C.
SN  - 084123731X
KW  - Density functional theory
KW  - g-tensors
KW  - spin-orbit coupling
N2  - The implementation and application of d. functional methods to calc. NMR and EPR parameters (e.g. chem. shifts, spin-spin coupling consts., electronic g-tensors, hyperfine and nuclear quadrupole coupling consts.) for heavy element compds. is reported. Emphasis will be placed on the use of effective core potentials (ECPs) to include efficiently scalar relativistic effects, and of spin-orbit pseudopotentials (SO-ECPs) to account at the same time for spin-orbit coupling. Among other things, this allows us to compute spin-orbit corrections to NMR chem. shifts of light nuclei in the neighborhood of heavy atoms (e.g. for ligands in transition metal complexes). Using this new ECP-SO/ECP based approach, EPR electronic g-tensors may be calcd. even for large systems with many heavy atoms. Application examples to various areas of heavy-element chem. will be discussed. as well as transition metal complexes.
ER  -

KAUPP, Martin, Juha VAARA, Markéta MUNZAROVÁ, Olga L. MALKINA a Vladimir G. MALKIN. Density functional calculations of NMR and EPR parameters for heavy-element compounds. In \textit{Book of Abstracts, 219th ACS National Meeting}. Washington, D.C.: American Chemical Society, 2000, s.~COMP-014, 1 s. ISBN~0-8412-3731-X.

Podrobný výpis o publikaci