Short-time dynamics through conical intersections in macrosystems. I. Theory: effective-mode formulation

The Journal of Chemical Physics
Etienne GindenspergerLorenz S Cederbaum

Abstract

The short-time dynamics through a conical intersection of a macrosystem comprising a large number of nuclear degrees of freedom (modes) is investigated. The macrosystem is decomposed into a "system" part carrying a limited number of modes, and an "environment" part. An orthogonal transformation in the environment's space is introduced, as a result of which a subset of three effective modes can be identified which couple directly to the electronic subsystem. Together with the system's modes, these govern the short-time dynamics of the overall macrosystem. The remaining environmental modes couple, in turn, to the effective modes and become relevant at longer times. In this paper, we present the derivation of the effective Hamiltonian, first introduced by Cederbaum et al. [Phys. Rev. Lett. 94, 113003 (2005)], and analyze its properties in some detail. Several special cases and topological aspects are discussed.

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Apr 22, 2006·The Journal of Chemical Physics·Etienne GindenspergerLorenz S Cederbaum

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Citations

Nov 5, 2011·Chemical Reviews·David R Yarkony
Oct 22, 2011·The Journal of Physical Chemistry. a·Á VibókG J Halász
Oct 2, 2007·The Journal of Chemical Physics·Etienne Gindensperger, Lorenz S Cederbaum
Jul 25, 2009·The Journal of Chemical Physics·Andrey PereverzevIrene Burghardt
Jun 7, 2011·The Journal of Chemical Physics·H Lefebvre-BrionG J Vázquez
Jun 11, 2009·The Journal of Chemical Physics·Hiroyuki Tamura
Oct 16, 2012·The Journal of Chemical Physics·Irene BurghardtKeith H Hughes
Jan 26, 2007·The Journal of Chemical Physics·Etienne GindenspergerLorenz S Cederbaum
Apr 17, 2008·The Journal of Chemical Physics·Darcie A FarrowDavid M Jonas
Nov 5, 2014·The Journal of Chemical Physics·Cristina SissaAnna Painelli
Mar 24, 2016·The Journal of Chemical Physics·Raffaele Borrelli, Andrea Peluso
Apr 27, 2010·Chemistry : a European Journal·Juan Manuel Ortiz-SánchezJosep M Bofill
Jun 9, 2014·The Journal of Chemical Physics·Ilya G RyabinkinArtur F Izmaylov
Jul 9, 2016·The Journal of Chemical Physics·Rami GheribArtur F Izmaylov
Apr 22, 2006·The Journal of Chemical Physics·Etienne GindenspergerLorenz S Cederbaum
Jun 12, 2012·Physical Review Letters·Luca Ferialdi, Angelo Bassi
Sep 28, 2017·Physical Review Letters·Giulio GasbarriAngelo Bassi
Oct 23, 2017·The Journal of Chemical Physics·Vivek TiwariDavid M Jonas
Jul 6, 2019·The Journal of Chemical Physics·Addison J Schile, David T Limmer
Nov 29, 2014·Physical Review Letters·L Diósi, L Ferialdi
Mar 21, 2008·Physical Review Letters·Hiroyuki TamuraIrene Burghardt
Jul 24, 2021·The Journal of Chemical Physics·Gabriel BreuilMichèle Desouter-Lecomte

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