Mechanisms of EPR Hyperfine Coupling in Transition Metal Complexes

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F00%3A00002511" target="_blank" >RIV/00216224:14310/00:00002511 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Mechanisms of EPR Hyperfine Coupling in Transition Metal Complexes

Original language description

A detailed quantum chemical analysis of the underlying principles of hyperfine coupling in 3d transition metal complexes has been carried out. The explicit evaluation of one- and two-electron integrals for some atomic systems has been used to understandthe spin polarization of the core shells. While spin polarization enhances the exchange interaction of the 2s and 2p shells with the singly occupied orbitals, the opposite spin polarization of the 3s and 3p shells arises from the required orthogonality to the 2s and 2p shells, respectively. Core-shell spin polarization in molecules is found to be proportional to the spin population in the valence 3d orbitals but to depend little on other details of bonding. In contrast, the spin polarization of the valence shell depends crucially on the overlap between the singly occupied and certain doubly occupied valence orbitals. Large overlap leads to pronounced spin polarization of these orbitals and, among other things, likely to spin contaminati

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

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Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2000

Confidentiality

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

Name of the periodical

The Journal of the American Chemical Society

ISSN

0002-7863

e-ISSN

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Volume of the periodical

122

Issue of the periodical within the volume

48

Country of publishing house

US - UNITED STATES

Number of pages

14

Pages from-to

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UT code for WoS article

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EID of the result in the Scopus database

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