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<p>How the non-reacting moiety of a molecule influences a polyatomic reaction has been a topic of much research interest. Here we present a comprehensive investigation of the D + CH<sub>4</sub> → HD + CH<sub>3</sub> reaction, a benchmark polyatomic elementary reaction with CH<sub>3</sub> as the non-reacting moiety, employing a high-resolution crossed molecular beams apparatus and an accurate seven-dimensional wave packet method. An interesting angular distribution of the CH<sub>3</sub>(<i>v’</i> = 1) product umbrella bending vibrational state is observed to scatter more in the sideways direction than the CH<sub>3</sub>(<i>v’</i> = 0) one. By monitoring the wave functions on a dividing surface in the transition state region, the CH<sub>3</sub> umbrella bending mode is established as a reporter mode that faithfully reveals how the D atom dynamically approaches CH<sub>4</sub> at different total angular momenta or impact parameters. This discovery of the reporter mode provides an opportunity for the detailed study of polyatomic reaction dynamics.</p>

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Revealing umbrella bending as a reporter mode in the D+CH4 reaction

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年7月1日

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  • Yuxin Tan,
  • Bin Zhao,
  • Daofu Yuan,
  • Fan Li,
  • Shanshan Yu,
  • Mengda Jin,
  • Yu Zhang,
  • Chang Luo,
  • Wentao Chen,
  • Tao Wang,
  • Jikai Zhu,
  • Ziwei Wang,
  • Tiangang Yang,
  • Shu Liu,
  • Uwe Manthe,
  • Xingan Wang,
  • Dong H. Zhang,
  • Xueming Yang

摘要

How the non-reacting moiety of a molecule influences a polyatomic reaction has been a topic of much research interest. Here we present a comprehensive investigation of the D + CH4 → HD + CH3 reaction, a benchmark polyatomic elementary reaction with CH3 as the non-reacting moiety, employing a high-resolution crossed molecular beams apparatus and an accurate seven-dimensional wave packet method. An interesting angular distribution of the CH3(v’ = 1) product umbrella bending vibrational state is observed to scatter more in the sideways direction than the CH3(v’ = 0) one. By monitoring the wave functions on a dividing surface in the transition state region, the CH3 umbrella bending mode is established as a reporter mode that faithfully reveals how the D atom dynamically approaches CH4 at different total angular momenta or impact parameters. This discovery of the reporter mode provides an opportunity for the detailed study of polyatomic reaction dynamics.