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<p>Accurate modeling of ion-molecule reaction networks is essential for understanding the chemical evolution of planetary ionospheres, particularly for giant planets where proton-transfer chains drive atmospheric composition. However, predicting reaction rates in these ultracold environments remains a challenge due to the non-trivial interplay between vibrational dynamics and quantum tunneling. In this work, we present a <i>chaos-diagnostic framework</i> that integrates multireference electronic structure theory, Adiabatic Gauge Potentials (AGP), and Random Matrix Theory (RMT) to characterize the microscopic dynamics of proton transport. Using the formation of <InlineEquation ID="IEq1"> <EquationSource Format="TEX">\(\hbox {H}_3^+\)</EquationSource> </InlineEquation> and the proton-bound cluster <InlineEquation ID="IEq2"> <EquationSource Format="TEX">\(\hbox {H}_5^+\)</EquationSource> </InlineEquation> as representative model systems relevant to Jovian atmospheres, we demonstrate that the Transition State (TS) acts as a dynamical bottleneck where quantum chaos is notably suppressed (<InlineEquation ID="IEq3"> <EquationSource Format="TEX">\(\langle r \rangle \approx 0.36\)</EquationSource> </InlineEquation>), effectively enhancing tunneling probabilities. We introduce a “fragility index” based on the AGP slope to quantify how specific vibrational modes reintroduce chaos and suppress reactivity. This diagnostic approach offers a generalizable, data-driven metric for identifying vibrationally gated pathways in complex astrochemical networks, providing a theoretical basis for refining kinetic models of planetary and interstellar plasmas.</p>

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Chaos gated tunneling drives molecular reactivity in astrophysical environments

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年7月1日

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  • Saptarshi G. Dastider,
  • K. Prashant,
  • P. Shruti,
  • C. Sudheesh,
  • Jobin Cyriac

摘要

Accurate modeling of ion-molecule reaction networks is essential for understanding the chemical evolution of planetary ionospheres, particularly for giant planets where proton-transfer chains drive atmospheric composition. However, predicting reaction rates in these ultracold environments remains a challenge due to the non-trivial interplay between vibrational dynamics and quantum tunneling. In this work, we present a chaos-diagnostic framework that integrates multireference electronic structure theory, Adiabatic Gauge Potentials (AGP), and Random Matrix Theory (RMT) to characterize the microscopic dynamics of proton transport. Using the formation of \(\hbox {H}_3^+\) and the proton-bound cluster \(\hbox {H}_5^+\) as representative model systems relevant to Jovian atmospheres, we demonstrate that the Transition State (TS) acts as a dynamical bottleneck where quantum chaos is notably suppressed ( \(\langle r \rangle \approx 0.36\) ), effectively enhancing tunneling probabilities. We introduce a “fragility index” based on the AGP slope to quantify how specific vibrational modes reintroduce chaos and suppress reactivity. This diagnostic approach offers a generalizable, data-driven metric for identifying vibrationally gated pathways in complex astrochemical networks, providing a theoretical basis for refining kinetic models of planetary and interstellar plasmas.