Second-order saddle dynamics in isomerization reaction

DOI10.1134/S1560354721020027zbMath1478.92268OpenAlexW3143651794MaRDI QIDQ2058460

Upakarasamy Lourderaj, Richa Rashmi, Komal Yadav, Manikandan Paranjothy

Publication date: 9 December 2021

Published in: Regular and Chaotic Dynamics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1134/s1560354721020027

zbMATH Keywords

wavelet transformpotential energy surfacetime-frequency analysistransition statereaction dynamicsRRKMsecond-order saddle

Mathematics Subject Classification ID

Chemistry (92E99)

Uses Software

• GAUSSIAN
• NWChem

Cites Work

• \texttt{NWChem}: a comprehensive and scalable open-source solution for large scale molecular simulations
• Time-frequency analysis of chaotic systems
• Diffusion and drift in volume-preserving maps
• Exploring isomerization dynamics on a potential energy surface with an index-2 saddle using Lagrangian descriptors
• The role of normally hyperbolic invariant manifolds (NHIMS) in the context of the phase space setting for chemical reaction dynamics
• Transition state geometry near higher-rank saddles in phase space
• Phase-space geometry and reaction dynamics near index 2 saddles
• SMALL DENOMINATORS AND PROBLEMS OF STABILITY OF MOTION IN CLASSICAL AND CELESTIAL MECHANICS

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