A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory

Zlatar, Matija; Schläpfer, Carl-Wilhelm; Daul, Claude

doi:10.1007/978-3-642-03432-9_6

Authorized Users Only

2009

Authors

Zlatar, Matija

Schläpfer, Carl-Wilhelm
Daul, Claude

Book part (Published version)

Springer-Verlag Berlin Heidelberg 2009

Metadata

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Abstract

A new method for the analysis of the adiabatic potential energy surfacesof Jahn–Teller (JT) active molecules is presented. It is based on the analogy betweenthe JT distortion and reaction coordinates. Within the harmonic approximation theJT distortion can be analysed as the linear combination of all totally symmetricnormal modes in the low symmetry minimum energy conformation. Contributionof the normal modes to the distortion, their energy contribution to the JT stabilisationenergy, the forces at high symmetry cusp and detailed distortion path canbe estimated quantitatively. This approach gives direct insight into the coupling ofelectronic structure and nuclear displacements. Further more, it is reviewed howmultideterminental DFT can be applied for the calculation of the JT parameters. Asexamples the results for VCl4, cyclopentadienyl radical and cobaltocene are given.

Keywords:

Jahn-Teller effect / Potential Energy Surface / Vibronic Coupling / Normal Modes / Density Functional Theory / DFT calculations / Degenerate electronic states / Reaction coordinate / Conical intersections

Source:
The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics, 2009, 97, 131-165

Publisher:

Springer, Berlin, Heidelberg

Projects:

Hemijske i biohemijske konsekvence metal-ligand interakcija, II. deo (RS-142017)
Swiss National Science Foundation

Note:

The peer-reviewed version: http://cer.ihtm.bg.ac.rs/handle/123456789/2665

DOI: 10.1007/978-3-642-03432-9_6

ISBN: 978-3-642-03431-2

ISSN: 0172-6218

WoS: 000292113400006

Scopus: 2-s2.0-78149488770

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	9
	24

TY  - CHAP
AU  - Zlatar, Matija
AU  - Schläpfer, Carl-Wilhelm
AU  - Daul, Claude
PY  - 2009
UR  - http://cer.ihtm.bg.ac.rs/handle/123456789/3092
AB  - A new method for the analysis of the adiabatic potential energy surfacesof Jahn–Teller (JT) active molecules is presented. It is based on the analogy betweenthe JT distortion and reaction coordinates. Within the harmonic approximation theJT distortion can be analysed as the linear combination of all totally symmetricnormal modes in the low symmetry minimum energy conformation. Contributionof the normal modes to the distortion, their energy contribution to the JT stabilisationenergy, the forces at high symmetry cusp and detailed distortion path canbe estimated quantitatively. This approach gives direct insight into the coupling ofelectronic structure and nuclear displacements. Further more, it is reviewed howmultideterminental DFT can be applied for the calculation of the JT parameters. Asexamples the results for VCl4, cyclopentadienyl radical and cobaltocene are given.
PB  - Springer, Berlin, Heidelberg
T2  - The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics
T1  - A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory
VL  - 97
SP  - 131
EP  - 165
DO  - 10.1007/978-3-642-03432-9_6
ER  -

@article{
author = "Zlatar, Matija and Schläpfer, Carl-Wilhelm and Daul, Claude",
year = "2009",
url = "http://cer.ihtm.bg.ac.rs/handle/123456789/3092",
abstract = "A new method for the analysis of the adiabatic potential energy surfacesof Jahn–Teller (JT) active molecules is presented. It is based on the analogy betweenthe JT distortion and reaction coordinates. Within the harmonic approximation theJT distortion can be analysed as the linear combination of all totally symmetricnormal modes in the low symmetry minimum energy conformation. Contributionof the normal modes to the distortion, their energy contribution to the JT stabilisationenergy, the forces at high symmetry cusp and detailed distortion path canbe estimated quantitatively. This approach gives direct insight into the coupling ofelectronic structure and nuclear displacements. Further more, it is reviewed howmultideterminental DFT can be applied for the calculation of the JT parameters. Asexamples the results for VCl4, cyclopentadienyl radical and cobaltocene are given.",
publisher = "Springer, Berlin, Heidelberg",
journal = "The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics",
title = "A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory",
volume = "97",
pages = "131-165",
doi = "10.1007/978-3-642-03432-9_6"
}

Zlatar, M., Schläpfer, C.,& Daul, C. (2009). A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory.
The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics
Springer, Berlin, Heidelberg., 97, 131-165.
https://doi.org/10.1007/978-3-642-03432-9_6

Zlatar M, Schläpfer C, Daul C. A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory. The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics. 2009;97:131-165

Zlatar Matija, Schläpfer Carl-Wilhelm, Daul Claude, "A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory" The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics, 97 (2009):131-165,
https://doi.org/10.1007/978-3-642-03432-9_6 .