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

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2009
jtmz.pdf (503.8Kb)
Authors
Zlatar, Matija
Schläpfer, Carl-Wilhelm
Daul, Claude
Book part (Accepted Version)
,
Springer-Verlag Berlin Heidelberg 2009
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Abstract
A new method for the analysis of the adiabatic potential energy surfaces of Jahn–Teller (JT) active molecules is presented. It is based on the analogy between the JT distortion and reaction coordinates. Within the harmonic approximation the JT distortion can be analysed as the linear combination of all totally symmetric normal modes in the low symmetry minimum energy conformation. Contribution of the normal modes to the distortion, their energy contribution to the JT stabilisation energy, the forces at high symmetry cusp and detailed distortion path can be estimated quantitatively. This approach gives direct insight into the coupling of electronic structure and nuclear displacements. Further more, it is reviewed how multideterminental DFT can be applied for the calculation of the JT parameters. As examples 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:
  • This is the author's version of the accepted, peer-reviewed chapter: Zlatar M., Schläpfer CW., Daul C. (2009) A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory. In: Köppel H., Yarkony D., Barentzen H. (eds) The Jahn-Teller Effect. Springer Series in Chemical Physics, vol 97. Springer, Berlin, Heidelberg. DOI: https://doi.org/10.1007/978-3-642-03432-9_6
  • Published version: http://cer.ihtm.bg.ac.rs/handle/123456789/3092

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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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/2665
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