Back to overview

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

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Author Matija Zlatar, Carl-Wilhelm Schlaepfer, Claude Daul,
Project Computational Chemistry: Methods and Applications to Systems containing d- and f-elements
Show all

Original article (peer-reviewed)

Journal Springer Series in Chemical Physics
Volume (Issue) Springer Series in Chemical Physics 97: 131-165, 2
Page(s) 131 - 165
Title of proceedings Springer Series in Chemical Physics


Anewmethodfortheanalysisoftheadiabaticpotentialenergysurfaces 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 stabil- isation 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.