By Isaac B. Bersuker (auth.), Horst Köppel, David R. Yarkony, Heinz Barentzen (eds.)
The Jahn-Teller impact is still a paradigm for structural instabilities and dynamical procedures in molecules and within the condensed section. among the very important more moderen advancements within the box one may still point out cooperative phenomena in crystals, the final value of pseudo-Jahn-Teller couplings for symmetry-lowering phenomena in molecular platforms, non-adiabatic techniques at conical intersections of capability power surfaces and extensions of the fundamental concept on the subject of the invention of fullerenes and different icosahedral systems.
Written by means of major overseas specialists the purpose of the current quantity is to supply a survey of the state-of-the paintings in Jahn-Teller interactions on the interface of quantum chemistry and condensed subject physics, addressing either the non-expert scientist in addition to these specialists drawn to increasing their wisdom into neighboring parts.
Cast in type of a suite of intensive and instructional stories – and therefore appropriate as a supplement to to be had textbooks within the box – the next subject matters are handled during this publication:
- Jahn-Teller impression and vibronic interactions: normal concept
- Conical intersections and nonadiabatic dynamics in molecular approaches
- Impurities; Spectroscopy of transition steel complexes
- Fullerenes and fullerides
- Jahn-Teller impact and molecular magnetism
- The cooperative Jahn-Teller influence and orbital ordering
- Jahn-Teller influence and high-Tc Superconductivity
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Extra resources for The Jahn-Teller Effect: Fundamentals and Implications for Physics and Chemistry
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Figure 4 shows also one of the additional conical intersections in the QÂ direction, and there are two other equivalent intersections in the e space of the distortions in accordance with the JTE theory for the E ˝ e problem . Because of these additional conical intersections there are no Berry phase implications in this case: the transition between the minima along the lowest barriers goes around four conical intersections instead of one [23, 24]. The PJTE in excited states of systems with electronic e 2 configurations, which produce global minima with distorted geometries and orbital disproportionation (see below), was confirmed also by ab initio calculations of a series of molecular systems from different classes, including Si3 C; Si4 ; Na4 , and CuF3 .
If the ground state in the high-symmetry configuration is degenerate (meaning it has two or more electronic states), it may produce the instability by itself. More often, the electronic ground state is nondegenerate, and then the instability is possible only if there are appropriate excited states that produce the necessary PJT interaction. , the mechanism of the elementary step of a chemical reaction, starting at its transition state). The role of excited states in the instability of the ground state comes out clearly from the practice of ab initio calculations.