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Erschienen in:
Introduction Kapitel lesen Erstes Kapitel lesen

2017 | Supplement | Buchkapitel

12. Vibronic Coupling

verfasst von : Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts

Erschienen in: Applications of Quantum Dynamics in Chemistry

Verlag: Springer International Publishing

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Abstract

In polyatomic molecules, non-Born-Oppenheimer processes occur mainly around topographical features joining different PESs, known as conical intersections [1‐3] and introduced in Chap. 4. A conical intersection induces strong couplings between electrons and nuclei. It acts as a funnel through which a new chemical reaction can occur and enables rapid conversion of the excess electronic energy into nuclear motion [4]. Thus, conical intersections are a central paradigm for understanding reaction mechanisms in photochemistry and photobiology, as important as transitions states in thermal chemistry [5].

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Vorheriges Kapitel Bimolecular Reactions
Nächstes Kapitel Control of Molecular Processes
Fußnoten
1
Reprinted with permission from [8]. Copyright 2001, American Institute of Physics.
 
2
For an HO DVR, since we use mass- and frequency-weighted normal coordinates, the equilibrium geometries are at 0, the frequencies and the masses are fixed to 1. The number of DVR functions in the MCTDH expansion is given by \(N_1 = 19, N_2 = 16, N_3 = 18, N_4 = 9, N_5 = 34, N_6 = 9, N_7 = 8, N_8 = 9, N_9 = 7, N_{10} = 7, N_{11} = 5, N_{12} = 6, N_{13} =~5, N_{14} =~10, N_{15} = 5, N_{16} = 5, N_{17} = 5\), and \(N_{18} = 6\). Note that most of the figures below are generated with a 5D model of butatriene as in lab-session IV.
 
3
It must be clear that other strong interference effects may appear around conical intersections that are not linked to the Berry phase.
 
4
This corresponds to energies higher than in Fig. 11.​2.
 
5
Reprinted with permission from [8]. Copyright 2001, American Institute of Physics.
 
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Domcke W, Yarkony DR, Köppel H (eds) (2004) Conical intersections: electronic structure, dynamics and spectroscopy. World Scientific, New Jersey
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Domcke W, Yarkony DR, Köppel H (eds) (2004) Conical intersections: theory., Computation and experimentWorld Scientific, New Jersey
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Köppel H (2014) Vibronic coupling effects in spectroscopy and non-adiabatic transitions in molecular photodynamics. In: Gatti F (ed) Molecular quantum dynamics. Springer, Heidelberg
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Metadaten
Titel
Vibronic Coupling
verfasst von
Fabien Gatti
Benjamin Lasorne
Hans-Dieter Meyer
André Nauts
Copyright-Jahr
2017
Buch
Applications of Quantum Dynamics in Chemistry

Print ISBN: 978-3-319-53921-8

Electronic ISBN: 978-3-319-53923-2

Copyright-Jahr: 2017

DOI
https://doi.org/10.1007/978-3-319-53923-2_12