Mechanisms of localization in isotope-substituted dynamical Jahn-Teller systems
1 Division of Quantum and Physical Chemistry, Katholieke Universiteit Leuven - Celestijnenlaan 200F, B-3001 Leuven, Belgium, EU
2 Department of Molecular Engineering, Graduate School of Engineering, Kyoto University - Kyoto 615-8510, Japan
Received: 2 August 2012
Accepted: 4 November 2012
The mechanisms of localization of Jahn-Teller deformations and vibronic wave functions in isotope-substituted dynamical Jahn-Teller systems are elucidated. It is found that the localization in the trough is of potential type in the case of strong vibronic coupling, while it becomes of kinetic type in the case of intermediate and weak coupling. It is shown that the vibronic levels in the linear E⊗e problem remain double degenerate upon arbitrary isotope substitution on the reasons similar to time reversal symmetry in which the role of spin is played by orbital pseudospin.
This paper is dedicated to Prof. Isaac Bersuker on the occasion of his 85th birthday.
PACS: 31.30.-i – Corrections to electronic structure / 31.30.Gs – Hyperfine interactions and isotope effects
© EPLA, 2012