Chemical Reaction Dynamics: Many‐Body Chaos and Regularity

T Komatsuzaki, RS Berry - Advances in Chemical Physics, 2002 - Wiley Online Library
We begin with a brief overview of canonical perturbation theory and an efficient technique,
so‐called algebraic quantization, for applying this method to a regional Hamiltonian about …

Time-frequency analysis of classical trajectories of polyatomic molecules

LV Vela-Arevalo, S Wiggins - International Journal of Bifurcation and …, 2001 - World Scientific
We present a new method of frequency analysis for Hamiltonian Systems of 3 degrees of
freedom and more. The method is based on the concept of instantaneous frequency …

Unveiling the chaotic structure in phase space of molecular systems using Lagrangian descriptors

F Revuelta, RM Benito, F Borondo - Physical Review E, 2019 - APS
We explore here the feasibility of using the recently introduced Lagrangian descriptors [AM
Mancho, Commun. Nonlinear Sci. Numer. Simul. 18, 3530 (2013) 1007-5704 10.1016/j …

Intramolecular vibrational energy redistribution in DCO (X [combining tilde] 2 A′): Classical-quantum correspondence, dynamical assignments of highly excited states …

A Semparithi, S Keshavamurthy - Physical Chemistry Chemical …, 2003 - pubs.rsc.org
Intramolecular dynamics of highly excited DCO (2A′) is studied from a classical-quantum
correspondence perspective using the effective spectroscopic Hamiltonian proposed …

Lagrangian descriptors and regular motion

J Montes, F Revuelta, F Borondo - Communications in Nonlinear Science …, 2021 - Elsevier
Lagrangian descriptors introduced a decade ago have revealed as a powerful tool to unveil
the intricacies of the phase space of dynamical systems in a very easy way. They have been …

Geometrodynamic approach to conjugate points and the Maslov index

A Vergel, J Montes, F Borondo - Physical Review E, 2022 - APS
Maslov indices are an essential ingredient in the semiclassical approaches to quantum
mechanics, as they are also related to the conjugate points of the corresponding trajectory …

Scaling perspective on intramolecular vibrational energy flow: analogies, insights, and challenges

S Keshavamurthy - Adv. Chem. Phys, 2013 - Wiley Online Library
This is a study, certainly not the first one, about the phenomenon of intramolecular
vibrational energy redistribution (IVR)—its mechanism and impact on the reaction rate …

Regularity in chaotic reaction paths III: local invariances at the reaction bottleneck

T Komatsuzaki, RS Berry - The Journal of Chemical Physics, 2001 - pubs.aip.org
We recently developed a new method to extract a many-body phase-space dividing surface,
across which the transmission coefficient for the classical reaction path is unity. The example …

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 …

Multifractal analysis of tori destruction in a molecular Hamiltonian system

AM Tarquis, JC Losada, RM Benito, F Borondo - Physical Review E, 2001 - APS
In this paper, an analysis of the phase space structure of the isomerizing molecular system
LiNC/LiCN, using Poincaré surfaces of section and frequency analysis, is presented. The …