Relativistic methods for calculating electron paramagnetic resonance (EPR) parameters

Hélène Bolvin; Jochen Autschbach

doi:10.1007/978-3-642-40766-6_12

Relativistic methods for calculating electron paramagnetic resonance (EPR) parameters

Hélène Bolvin
, Jochen Autschbach

Chemistry

Université Toulouse III - Paul Sabatier

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

13 Scopus citations

Abstract

Basic concepts for calculating electronic paramagnetic resonance are discussed, with a focus on methods that are suitable for molecules containing heavy elements. Inclusion of relativistic effects is essential in such calculations. Selected examples are presented to illustrate practical applications of these theoretical methods.

Original language	English
Title of host publication	Handbook of Relativistic Quantum Chemistry
Publisher	Springer Berlin Heidelberg
Pages	725-763
Number of pages	39
ISBN (Electronic)	9783642407666
ISBN (Print)	9783642407659
DOIs	https://doi.org/10.1007/978-3-642-40766-6_12
State	Published - Jan 1 2016

Keywords

Electron g-factor
Electron paramagnetic resonance
Electron paramagnetism
Electron spin
Finite nucleus effects
Hyperfine coupling
Nuclear spin
Spin hamiltonian
Spin-orbit coupling
Zeeman interaction

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10.1007/978-3-642-40766-6_12

Cite this

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title = "Relativistic methods for calculating electron paramagnetic resonance (EPR) parameters",

abstract = "Basic concepts for calculating electronic paramagnetic resonance are discussed, with a focus on methods that are suitable for molecules containing heavy elements. Inclusion of relativistic effects is essential in such calculations. Selected examples are presented to illustrate practical applications of these theoretical methods.",

keywords = "Electron g-factor, Electron paramagnetic resonance, Electron paramagnetism, Electron spin, Finite nucleus effects, Hyperfine coupling, Nuclear spin, Spin hamiltonian, Spin-orbit coupling, Zeeman interaction",

author = "H{\'e}l{\`e}ne Bolvin and Jochen Autschbach",

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AU - Autschbach, Jochen

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N2 - Basic concepts for calculating electronic paramagnetic resonance are discussed, with a focus on methods that are suitable for molecules containing heavy elements. Inclusion of relativistic effects is essential in such calculations. Selected examples are presented to illustrate practical applications of these theoretical methods.

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KW - Electron g-factor

KW - Electron paramagnetic resonance

KW - Electron paramagnetism

KW - Electron spin

KW - Finite nucleus effects

KW - Hyperfine coupling

KW - Nuclear spin

KW - Spin hamiltonian

KW - Spin-orbit coupling

KW - Zeeman interaction

UR - https://www.scopus.com/pages/publications/85018607987

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SP - 725

EP - 763

BT - Handbook of Relativistic Quantum Chemistry

PB - Springer Berlin Heidelberg

ER -

Relativistic methods for calculating electron paramagnetic resonance (EPR) parameters

Abstract

Keywords

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