Density Functional Theory Calculations for Spin Crossover Complexes

Philipp Gütlich; Harold A. Goodwin; Hauke Paulsen; Alfred X. Trautwein

doi:10.1007/b95428

Density Functional Theory Calculations for Spin Crossover Complexes

Philipp Gütlich, Harold A. Goodwin (Editor), Hauke Paulsen, Alfred X. Trautwein

Institute of Physics

Abstract

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT methods are compared with wavefunction-based methods like the Hartree-Fock approach. Some recent applications of DFT to spin crossover complexes are reviewed, e.g., the calculation of Mossbauer parameters, of vibrational modes and of differences of entropy, vibrational energy, and total electronic energy between high-spin and low-spin isomers.

Original language	English
Title of host publication	Spin Crossover in Transition Metal Compounds III
Editors	Philipp Gütlich, Harold A. Goodwin
Number of pages	23
Volume	235
Place of Publication	Berlin, Heidelberg
Publisher	Springer Verlag
Publication date	2004
Pages	197-219
ISBN (Print)	978-3-540-40395-1
ISBN (Electronic)	3-540-40395-7
DOIs	https://doi.org/10.1007/b95428
Publication status	Published - 2004

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title = "Density Functional Theory Calculations for Spin Crossover Complexes",

abstract = "Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT methods are compared with wavefunction-based methods like the Hartree-Fock approach. Some recent applications of DFT to spin crossover complexes are reviewed, e.g., the calculation of Mossbauer parameters, of vibrational modes and of differences of entropy, vibrational energy, and total electronic energy between high-spin and low-spin isomers.",

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Density Functional Theory Calculations for Spin Crossover Complexes. / Gütlich, Philipp; Goodwin, Harold A. (Editor); Paulsen, Hauke et al.
Spin Crossover in Transition Metal Compounds III. ed. / Philipp Gütlich; Harold A. Goodwin. Vol. 235 Berlin, Heidelberg: Springer Verlag, 2004. p. 197-219 (Spin Crossover in Transition Metal Compounds III; Vol. 235).

Research output: Chapters in Books/Reports/Conference Proceedings › Chapter › peer-review

TY - CHAP

T1 - Density Functional Theory Calculations for Spin Crossover Complexes

AU - Gütlich, Philipp

AU - Paulsen, Hauke

AU - Trautwein, Alfred X.

A2 - Goodwin, Harold A.

A2 - Gütlich, Philipp

A2 - Goodwin, Harold A.

PY - 2004

Y1 - 2004

N2 - Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT methods are compared with wavefunction-based methods like the Hartree-Fock approach. Some recent applications of DFT to spin crossover complexes are reviewed, e.g., the calculation of Mossbauer parameters, of vibrational modes and of differences of entropy, vibrational energy, and total electronic energy between high-spin and low-spin isomers.

AB - Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT methods are compared with wavefunction-based methods like the Hartree-Fock approach. Some recent applications of DFT to spin crossover complexes are reviewed, e.g., the calculation of Mossbauer parameters, of vibrational modes and of differences of entropy, vibrational energy, and total electronic energy between high-spin and low-spin isomers.

U2 - 10.1007/b95428

DO - 10.1007/b95428

M3 - Chapter

SN - 978-3-540-40395-1

VL - 235

T3 - Spin Crossover in Transition Metal Compounds III

SP - 197

EP - 219

BT - Spin Crossover in Transition Metal Compounds III

PB - Springer Verlag

CY - Berlin, Heidelberg

ER -

Density Functional Theory Calculations for Spin Crossover Complexes

Abstract

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