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Poster (Scientific congresses and symposiums)
Enhancing the non-adiabatic transfer with heavier isotopomers: Effect of mass in the ultrafast electron-nuclear dynamics in LiH induced by few-cycle IR pulses
van den Wildenberg, Stéphan; Komarova, K. G.; Remacle, Françoise et al.
2019International workshop on atomic physics: "Ultrafast chirality and topology of light and matter"
 

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Abstract :
[en] Exciting molecules using few-cycle intense optical pulses leads to non-equilibrium electron density and induces ultrafast nuclear response on the femtosecond timescale. By simulating the coupled electron-nuclear dynamics of the LiH molecule and isotopomers, we show that non adiabatic coupling is favored in heavier isotopomers of LiH. When a coherent superposition of coupled electronic states is pumped by the pulse, the rate of transfer is modulated by the overlap of the nuclear wave packets and the momentum acquired on the electronic states involved in the non-adiabatic dynamics. Since the non-adiabatic coupling strength is inversely proportional to the reduced mass one would expect that the increase in mass decreases the importance of non-adiabatic transfer. However, our quantum dynamical simulations show the overlap between the nuclear wave packets of heavier isotopomers is larger and that they acquire a larger momentum on the repulsive region of the potential energy curves. This leads to a significant transient bistate isotope effect and an increase in non-adiabatic transfer for the heavier isotopomers.
Disciplines :
Chemistry
Author, co-author :
van den Wildenberg, Stéphan ;  Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de chimie physique théorique
Komarova, K. G.;  Hebrew University of Jerusalem > Chemistry > Fritz-Haber Center for Molecular dynamics
Remacle, Françoise  ;  Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de chimie physique théorique
Levine, R. D.;  Hebrew University of Jerusalem > Chemistry > Fritz-Haber Center for molecular dynamics
Language :
English
Title :
Enhancing the non-adiabatic transfer with heavier isotopomers: Effect of mass in the ultrafast electron-nuclear dynamics in LiH induced by few-cycle IR pulses
Publication date :
2019
Event name :
International workshop on atomic physics: "Ultrafast chirality and topology of light and matter"
Event organizer :
MPI-PKS
Event place :
Dresden, Germany
Event date :
from 19-11-2019 to 22-11-2019
Audience :
International
Available on ORBi :
since 20 January 2020

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