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Regular and Chaotic Dynamics
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Regular and Chaotic Dynamics, 2021, том 26, выпуск 2, страницы 165–182
DOI: https://doi.org/10.1134/S1560354721020052
(Mi rcd1109)
 

Эта публикация цитируется в 5 научных статьях (всего в 5 статьях)

Special Issue: Nonlinear Dynamics in Chemical Sciences: Part II

Classical and Quantum Dynamical Manifestations of Index-2 Saddles: Concerted Versus Sequential Reaction Mechanisms

Priyanka Pandeya, Shibabrat Naikb, Srihari Keshavamurthya

a Department of Chemistry, Indian Institute of Technology, Kanpur, 208016 Uttar Pradesh, India
b School of Mathematics, University of Bristol, Fry Building, Woodland Road, BS8 1UG Bristol, United Kingdom
Список литературы:
Аннотация: The presence of higher-index saddles on a multidimensional potential energy surface is usually assumed to be of little significance in chemical reaction dynamics. Such a viewpoint requires careful reconsideration, thanks to elegant experiments and novel theoretical approaches that have come about in recent years. In this work, we perform a detailed classical and quantum dynamical study of a model two-degree-of-freedom Hamiltonian, which captures the essence of the debate regarding the dominance of a concerted or a stepwise reaction mechanism. We show that the ultrafast shift of the mechanism from a concerted to a stepwise one is essentially a classical dynamical effect. In addition, due to the classical phase space being a mixture of regular and chaotic dynamics, it is possible to have a rich variety of dynamical behavior, including a Murrell – Laidler type mechanism, even at energies sufficiently above that of the index-2 saddle. We rationalize the dynamical results using an explicit construction of the classical invariant manifolds in the phase space.
Ключевые слова: reaction mechanisms, index-2 saddles, classical-quantum correspondence, dynamic Murrell-Laidler, invariant manifolds, concerted and sequential reactions.
Финансовая поддержка Номер гранта
Science and Engineering Research Board EMR/006246
Engineering and Physical Sciences Research Council EP/P021123/1
Priyanka Pandey is supported by a graduate fellowship from IIT Kanpur; Srihari Keshavamurthy’s research is supported by the Science and Engineering Research Board (SERB) India (project no. EMR/006246). Shibabrat Naik acknowledges the support of EPSRC Grant No. EP/P021123/1.
Поступила в редакцию: 10.09.2020
Принята в печать: 28.10.2020
Реферативные базы данных:
Тип публикации: Статья
Язык публикации: английский
Образец цитирования: Priyanka Pandey, Shibabrat Naik, Srihari Keshavamurthy, “Classical and Quantum Dynamical Manifestations of Index-2 Saddles: Concerted Versus Sequential Reaction Mechanisms”, Regul. Chaotic Dyn., 26:2 (2021), 165–182
Цитирование в формате AMSBIB
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\by Priyanka Pandey, Shibabrat Naik, Srihari Keshavamurthy
\paper Classical and Quantum Dynamical Manifestations of Index-2
Saddles: Concerted Versus Sequential Reaction Mechanisms
\jour Regul. Chaotic Dyn.
\yr 2021
\vol 26
\issue 2
\pages 165--182
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Образцы ссылок на эту страницу:
  • https://www.mathnet.ru/rus/rcd1109
  • https://www.mathnet.ru/rus/rcd/v26/i2/p165
  • Эта публикация цитируется в следующих 5 статьяx:
    1. Richa Rashmi, Pankaj Kumar Yadav, Aniruddha Seal, Manikandan Paranjothy, Upakarasamy Lourderaj, “E-Z Isomerization in Guanidine: Second‐order Saddle Dynamics, Non‐statisticality, and Time‐frequency Analysis”, ChemPhysChem, 24:2 (2023)  crossref
    2. Hengchang Cao, Stephen Wiggins, “Phase Space Reaction Dynamics Associated with an Index-2 Saddle Point for Time-Dependent Hamiltonian Systems”, Int. J. Bifurcation Chaos, 32:16 (2022)  crossref
    3. Komal Yadav, Renuka Pradhan, Upakarasamy Lourderaj, “Influence of second-order saddles on reaction mechanisms”, Faraday Discuss., 238 (2022), 183  crossref
    4. Priyanka Pandey, Srihari Keshavamurthy, “Dynamic matching—Revisiting the Carpenter model”, J of Physical Organic Chem, 35:11 (2022)  crossref
    5. Priyanka Pandey, Shibabrat Naik, Srihari Keshavamurthy, “Influence of low frequency modes on dynamical concertedness in double proton transfer dynamics”, Communications in Nonlinear Science and Numerical Simulation, 109 (2022), 106326  crossref
    Citing articles in Google Scholar: Russian citations, English citations
    Related articles in Google Scholar: Russian articles, English articles
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    Страница аннотации:108
    Список литературы:23
     
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