Quantum Chemistry of d- and f-Block Elements

Jochen Autschbach

doi:10.1016/B978-0-12-821978-2.00134-3

Quantum Chemistry of d- and f-Block Elements

Jochen Autschbach

Chemistry

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

2 Scopus citations

Abstract

The article discusses available computational chemistry tools for the study of compounds with d- and f-block elements, i.e., transition metals, lanthanides, and actinides. Emphasis is put on available basis sets & pseudopotentials, relativistic Hamiltonians, electronic structure methods, and symmetry. The article continues with a presentation of data bases for molecular structures of metal complexes, thermochemistry, and energy barriers. Spin state energetics are discussed briefly. Finally, selected case studies are presented, focusing on electron density and spin density distributions and the associated electric and magnetic properties, and the phosphorescence of metal complexes & available tools to study this phenomenon.

Original language	English
Title of host publication	Comprehensive Computational Chemistry, First Edition
Subtitle of host publication	Volume 1-4
Publisher	Elsevier
Pages	V1-177-V1-192
Volume	1
ISBN (Electronic)	9780128219782
DOIs	https://doi.org/10.1016/B978-0-12-821978-2.00134-3
State	Published - Jan 1 2023

Keywords

Actinides
Atomic orbital basis sets
Density functional theory
Electric field gradient
Electron density
Electronic structure methods
Hyperfine coupling
Lanthanides
Ligand field theory
Phosphorescence
Relativistic Hamiltonians
Spin density
Spin-orbit coupling
Symmetry
Transition metals

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10.1016/B978-0-12-821978-2.00134-3

Cite this

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title = "Quantum Chemistry of d- and f-Block Elements",

abstract = "The article discusses available computational chemistry tools for the study of compounds with d- and f-block elements, i.e., transition metals, lanthanides, and actinides. Emphasis is put on available basis sets \& pseudopotentials, relativistic Hamiltonians, electronic structure methods, and symmetry. The article continues with a presentation of data bases for molecular structures of metal complexes, thermochemistry, and energy barriers. Spin state energetics are discussed briefly. Finally, selected case studies are presented, focusing on electron density and spin density distributions and the associated electric and magnetic properties, and the phosphorescence of metal complexes \& available tools to study this phenomenon.",

keywords = "Actinides, Atomic orbital basis sets, Density functional theory, Electric field gradient, Electron density, Electronic structure methods, Hyperfine coupling, Lanthanides, Ligand field theory, Phosphorescence, Relativistic Hamiltonians, Spin density, Spin-orbit coupling, Symmetry, Transition metals",

author = "Jochen Autschbach",

year = "2023",

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doi = "10.1016/B978-0-12-821978-2.00134-3",

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T1 - Quantum Chemistry of d- and f-Block Elements

AU - Autschbach, Jochen

PY - 2023/1/1

Y1 - 2023/1/1

N2 - The article discusses available computational chemistry tools for the study of compounds with d- and f-block elements, i.e., transition metals, lanthanides, and actinides. Emphasis is put on available basis sets & pseudopotentials, relativistic Hamiltonians, electronic structure methods, and symmetry. The article continues with a presentation of data bases for molecular structures of metal complexes, thermochemistry, and energy barriers. Spin state energetics are discussed briefly. Finally, selected case studies are presented, focusing on electron density and spin density distributions and the associated electric and magnetic properties, and the phosphorescence of metal complexes & available tools to study this phenomenon.

AB - The article discusses available computational chemistry tools for the study of compounds with d- and f-block elements, i.e., transition metals, lanthanides, and actinides. Emphasis is put on available basis sets & pseudopotentials, relativistic Hamiltonians, electronic structure methods, and symmetry. The article continues with a presentation of data bases for molecular structures of metal complexes, thermochemistry, and energy barriers. Spin state energetics are discussed briefly. Finally, selected case studies are presented, focusing on electron density and spin density distributions and the associated electric and magnetic properties, and the phosphorescence of metal complexes & available tools to study this phenomenon.

KW - Actinides

KW - Atomic orbital basis sets

KW - Density functional theory

KW - Electric field gradient

KW - Electron density

KW - Electronic structure methods

KW - Hyperfine coupling

KW - Lanthanides

KW - Ligand field theory

KW - Phosphorescence

KW - Relativistic Hamiltonians

KW - Spin density

KW - Spin-orbit coupling

KW - Symmetry

KW - Transition metals

UR - https://www.scopus.com/pages/publications/85186569146

U2 - 10.1016/B978-0-12-821978-2.00134-3

DO - 10.1016/B978-0-12-821978-2.00134-3

M3 - Chapter

AN - SCOPUS:85186569146

VL - 1

SP - V1-177-V1-192

BT - Comprehensive Computational Chemistry, First Edition

PB - Elsevier

ER -

Quantum Chemistry of d- and f-Block Elements

Abstract

Keywords

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