Ultrafast geometrical reorganization of a methane cation upon a sudden ionization: An isotope effect in electronic non equilibrium quantum dynamics

2021 ◽  
Author(s):  
Cayo C. M. Goncalves ◽  
Raphael D. Levine ◽  
Francoise Remacle
Keyword(s):  
Isotope Effect ◽  
Quantum Dynamics ◽  
Jahn Teller ◽  
Electronic Coherence ◽  
Non Equilibrium

An ultrafast structural, Jahn-Teller (JT) driven, electronic coherence mediated quantum dynamics in the CH4+ and CD4+ cations that follows a sudden ionization by an XUV attopulse, exhibits a strong isotope...

scholarly journals Geometrical Reorganization of a Methane Cation upon a Sudden Ionization: An Isotope Effect in Electronic Non Equilibrium Quantum Dynamics

2021 ◽  
Author(s):  
Cayo Gonçalves ◽  
Raphael D. Levine ◽  
Francoise Remacle
Keyword(s):  
Isotope Effect ◽  
Ground State ◽  
Quantum Dynamics ◽  
High Harmonic ◽  
Electronic States ◽  
Structural Rearrangement ◽  
Experimental Measurements ◽  
Strongly Coupled ◽  
Jahn Teller ◽  
Electronic Coherence

<p>An ultrafast structural, Jahn-Teller (JT) driven, electronic coherence mediated quantum dynamics in the CH<sub>4</sub><sup>+</sup> and CD<sub>4</sub><sup>+ </sup>cations that follows a sudden ionization by an XUV attopulse, exhibits a strong isotope effect. The JT effect makes the methane cation unstable in the T<sub>d</sub> geometry of the neutral. Upon the sudden ionization the cation is produced in a coherent superposition of three electronic states that are strongly coupled. On the ground state of the cation the few femtosecond structural rearrangement leads first to a geometrically less distorted D<sub>2d</sub> minimum followed by a reorganization to a shallow C<sub>2v</sub> minimum. The dynamics is computed for an ensemble of 8000 ions randomly oriented with respect to the polarization of the XUV pulse. The ratio, about 3, of the CD<sub>4</sub><sup>+</sup> and CH<sub>4</sub><sup>+</sup><sub> </sub>autocorrelation functions, is in agreement with experimental measurements of the high harmonic spectra. The high value of the ratio is attributed to the faster electronic coherence dynamics in CH<sub>4</sub><sup>+</sup>. </p>

scholarly journals Geometrical Reorganization of a Methane Cation upon a Sudden Ionization: An Isotope Effect in Electronic Non Equilibrium Quantum Dynamics

2021 ◽  
Author(s):  
Cayo Gonçalves ◽  
Raphael D. Levine ◽  
Francoise Remacle
Keyword(s):  
Isotope Effect ◽  
Ground State ◽  
Quantum Dynamics ◽  
High Harmonic ◽  
Electronic States ◽  
Structural Rearrangement ◽  
Experimental Measurements ◽  
Strongly Coupled ◽  
Jahn Teller ◽  
Electronic Coherence

<p>An ultrafast structural, Jahn-Teller (JT) driven, electronic coherence mediated quantum dynamics in the CH<sub>4</sub><sup>+</sup> and CD<sub>4</sub><sup>+ </sup>cations that follows a sudden ionization by an XUV attopulse, exhibits a strong isotope effect. The JT effect makes the methane cation unstable in the T<sub>d</sub> geometry of the neutral. Upon the sudden ionization the cation is produced in a coherent superposition of three electronic states that are strongly coupled. On the ground state of the cation the few femtosecond structural rearrangement leads first to a geometrically less distorted D<sub>2d</sub> minimum followed by a reorganization to a shallow C<sub>2v</sub> minimum. The dynamics is computed for an ensemble of 8000 ions randomly oriented with respect to the polarization of the XUV pulse. The ratio, about 3, of the CD<sub>4</sub><sup>+</sup> and CH<sub>4</sub><sup>+</sup><sub> </sub>autocorrelation functions, is in agreement with experimental measurements of the high harmonic spectra. The high value of the ratio is attributed to the faster electronic coherence dynamics in CH<sub>4</sub><sup>+</sup>. </p>

scholarly journals Photophysics of a copper phenanthroline elucidated by trajectory and wavepacket-based quantum dynamics: a synergetic approach

2017 ◽  
Vol 19 (30) ◽  
pp. 19590-19600 ◽  
Author(s):  
G. Capano ◽  
T. J. Penfold ◽  
M. Chergui ◽  
I. Tavernelli
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Excited States ◽  
Ground State ◽  
Quantum Dynamics ◽  
Equilibrium Processes ◽  
Valuable Method ◽  
Non Equilibrium

On-the-fly excited state molecular dynamics is a valuable method for studying non-equilibrium processes in excited states and is beginning to emerge as a mature approach much like its ground state counterparts.

scholarly journals Non-equilibrium quantum dynamics after local quenches

2011 ◽  
Vol 2011 (10) ◽  
pp. P10027 ◽  
Author(s):  
Uma Divakaran ◽  
Ferenc Iglói ◽  
Heiko Rieger
Keyword(s):  
Quantum Dynamics ◽  
Non Equilibrium

scholarly journals Non-equilibrium x-ray spectroscopy using direct quantum dynamics

2018 ◽  
Vol 149 (12) ◽  
pp. 124107 ◽  
Author(s):  
T. Northey ◽  
J. Duffield ◽  
T. J. Penfold
Keyword(s):  
Quantum Dynamics ◽  
X Ray ◽  
Non Equilibrium

scholarly journals Dynamical pruning of the non-equilibrium quantum dynamics of trapped ultracold bosons

2019 ◽  
Vol 151 (5) ◽  
pp. 054108 ◽  
Author(s):  
F. Köhler ◽  
K. Keiler ◽  
S. I. Mistakidis ◽  
H.-D. Meyer ◽  
P. Schmelcher
Keyword(s):  
Quantum Dynamics ◽  
Non Equilibrium
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