DFT studie EPR hyperjemného štěpení vanadocenových komplexů

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F04%3A00001400" target="_blank" >RIV/00216275:25310/04:00001400 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

A density functional study of EPR hyperfine coupling for vanadocene (IV) complexes

Popis výsledku v původním jazyce

Suitability of various exchange-correlation functionals for calculations of HFC tensors was investigated. It was found that A(iso) calculated with B3PW91 functional correlates fairly well with experimental A(iso) for broad range of vanadocene compounds.Simple scaling of calculated A(iso) was proposed. A good correspondence between experimental HFC tensors and those calculated at DFT optimised geometries was found. It is shown that structure of vanadocene complex can be assigned based on the comparisonof experimental and theoretical HFC tensors and several examples are presented. The exchange functionals with large mixing of exact exchange (BHPB86) give A(iso) with an error that depends on the extent of spin-contamination of the wavefunction.

Název v anglickém jazyce

A density functional study of EPR hyperfine coupling for vanadocene (IV) complexes

Popis výsledku anglicky

Suitability of various exchange-correlation functionals for calculations of HFC tensors was investigated. It was found that A(iso) calculated with B3PW91 functional correlates fairly well with experimental A(iso) for broad range of vanadocene compounds.Simple scaling of calculated A(iso) was proposed. A good correspondence between experimental HFC tensors and those calculated at DFT optimised geometries was found. It is shown that structure of vanadocene complex can be assigned based on the comparisonof experimental and theoretical HFC tensors and several examples are presented. The exchange functionals with large mixing of exact exchange (BHPB86) give A(iso) with an error that depends on the extent of spin-contamination of the wavefunction.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CA - Anorganická chemie

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2004

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Chemical Physics

ISSN

0301-0104

e-ISSN

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Svazek periodika

305

Číslo periodika v rámci svazku

1-3

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

8

Strana od-do

291-298

Kód UT WoS článku

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EID výsledku v databázi Scopus

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