Identification of the invariant manifolds of the LiCN molecule using Lagrangian descriptors

POSTER

Abstract

In this communication, we apply Lagrangian descriptors to study the invariant manifolds that emerge from the top of two barriers existing in the LiCN<->LiNC isomerization reaction. We demonstrate that the integration times must be large enough compared with the characteristic stability exponents of the periodic orbit under study. The invariant manifolds manifest as singularities in the Lagrangian descriptors. Furthermore, we develop an equivalent potential energy surface with 1 and 2 degrees of freedom, which reproduces with a great accuracy previous results.

*Work supported by the Ministerio de Ciencia, Innovación y Universidades (Gobierno de España) under Contract Nos. PGC2018-093854-BI00 and CEX2019-000904-S, by the People Program (Marie Curie Actions) of the European Union's Horizon 2020 Research and Innovation Program under Grant No. 734557, and by the Comunidad de Madrid under Contract Grant APOYO-JOVENES-4L2UB6-53-29443N (GeoCoSiM) financed within the Plurianual Agreement with the Universidad Politécnica de Madrid in the line to improve the research of young doctors. The computing resources at the Magerit Supercomputer of the Universidad Politécnica de Madrid are also acknowledged.

Publication: F. Revuelta , R. M. Benito, and F. Borondo, "Identification of the invariant manifolds of the LiCN molecule using Lagrangian descriptors", Physical Review E 104, 004200 (2021). https://arxiv.org/abs/2110.09989 .
F. Revuelta , R. M. Benito, and F. Borondo, "Unveiling the chaotic structure in phase space of molecular systems using Lagrangian descriptors", Physical Review E 99, 032221 (2019).

Presenters

  • Fabio Revuelta

    • Universidad Politécnica de Madrid

Authors

  • Fabio Revuelta

    • Universidad Politécnica de Madrid

  • Rosa M Benito

    • Universidad Politécnica de Madrid

  • Florentino Borondo

    • Universidad Autónoma de Madrid, Instituto de Ciencias Matemáticas (ICMAT)