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Title: Time-dependent Jahn-Teller problem: Phonon-induced relaxation through conical intersection

A theoretical study of time-dependent dynamical Jahn-Teller effect in an impurity center in a solid is presented. We are considering the relaxation of excited states in the E⊗e-problem through the conical intersection of the potential energy. A strict quantum-mechanical treatment of vibronic interactions with both the main Jahn-Teller active vibration and the nontotally symmetric phonons causing the energy loss is given. The applied method enables us to calculate the time-dependence of the distribution function of the basic configurational coordinate. We have performed a series of numerical calculations allowing us, among other relaxation features, to visualise the details of the relaxation through the conical intersection. In particular, we elucidate how the Slonczewski quantization of the states in the conical intersection affects the relaxation.
Authors:
;  [1]
  1. Institute of Physics University of Tartu, Tartu (Estonia)
Publication Date:
OSTI Identifier:
22413329
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 23; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DISTRIBUTION FUNCTIONS; ENERGY LOSSES; EXCITED STATES; IMPURITIES; INTERACTIONS; JAHN-TELLER EFFECT; PHONONS; QUANTIZATION; QUANTUM MECHANICS; SOLIDS; TIME DEPENDENCE