Deconstructing field-induced ketene isomerization through Lagrangian descriptors

GT Craven, R Hernandez - Physical Chemistry Chemical Physics, 2016 - pubs.rsc.org
The time-dependent geometrical separatrices governing state transitions in field-induced
ketene isomerization are constructed using the method of Lagrangian descriptors. We obtain …

Obtaining time-dependent multi-dimensional dividing surfaces using Lagrangian descriptors

M Feldmaier, A Junginger, J Main, G Wunner… - Chemical Physics …, 2017 - Elsevier
Dynamics between reactants and products are often mediated by a rate-determining barrier
and an associated dividing surface leading to the transition state theory rate. This framework …

Lagrangian descriptors of driven chemical reaction manifolds

GT Craven, A Junginger, R Hernandez - Physical Review E, 2017 - APS
The persistence of a transition state structure in systems driven by time-dependent
environments allows the application of modern reaction rate theories to solution-phase and …

Transition state geometry of driven chemical reactions on time-dependent double-well potentials

A Junginger, GT Craven, T Bartsch… - Physical Chemistry …, 2016 - pubs.rsc.org
Reaction rates across time-dependent barriers are difficult to define and difficult to obtain
using standard transition state theory approaches because of the complexity of the geometry …

[HTML][HTML] Influence of external driving on decays in the geometry of the LiCN isomerization

M Feldmaier, J Reiff, RM Benito, F Borondo… - The Journal of …, 2020 - pubs.aip.org
The framework of transition state theory relies on the determination of a geometric structure
identifying reactivity. It replaces the laborious exercise of following many trajectories for a …

[HTML][HTML] Chemical dynamics between wells across a time-dependent barrier: Self-similarity in the Lagrangian descriptor and reactive basins

A Junginger, L Duvenbeck, M Feldmaier… - The Journal of …, 2017 - pubs.aip.org
In chemical or physical reaction dynamics, it is essential to distinguish precisely between
reactants and products for all times. This task is especially demanding in time-dependent or …

[HTML][HTML] Transition state theory for activated systems with driven anharmonic barriers

F Revuelta, GT Craven, T Bartsch, F Borondo… - The Journal of …, 2017 - pubs.aip.org
Classical transition state theory has been extended to address chemical reactions across
barriers that are driven and anharmonic. This resolves a challenge to the naive theory that …

Above saddle-point regions of order in a sea of chaos in the vibrational dynamics of KCN

H Párraga, FJ Arranz, RM Benito… - The Journal of Physical …, 2018 - ACS Publications
The dynamical characteristics of a region of regular vibrational motion in the sea of chaos
above the saddle point corresponding to the linear C–N–K configuration is examined in …

Dynamics and bifurcations on the normally hyperbolic invariant manifold of a periodically driven system with rank-1 saddle

M Kuchelmeister, J Reiff, J Main… - Regular and Chaotic …, 2020 - Springer
In chemical reactions, trajectories typically turn from reactants to products when crossing a
dividing surface close to the normally hyperbolic invariant manifold (NHIM) given by the …

Dynamical localization in nonideal kicked rotors

F Revuelta, R Chacón, F Borondo - Physical Review E, 2018 - APS
We discuss a general useful theoretical framework to study dynamical localization in
ultracold atomic systems confined in periodically shaken optical lattices. Our theory allows to …