A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory
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2009
Book part (Published version)

Springer-Verlag Berlin Heidelberg 2009
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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 intersectionsSource:
The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics, 2009, 97, 131-165Publisher:
- Springer, Berlin, Heidelberg
Funding / 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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IHTMTY - CHAP AU - Zlatar, Matija AU - Schläpfer, Carl-Wilhelm AU - Daul, Claude PY - 2009 UR - https://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 -
@inbook{ author = "Zlatar, Matija and Schläpfer, Carl-Wilhelm and Daul, Claude", year = "2009", 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", booktitle = "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. in 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. in The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics. 2009;97:131-165. doi:10.1007/978-3-642-03432-9_6 .
Zlatar, Matija, Schläpfer, Carl-Wilhelm, Daul, Claude, "A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory" in 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 . .