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PreprintCC BY-NC-SA 4.0arXiv

Quantitative Classical Relaxation Dynamics of Penning-Ionized He/Ne--H2+/HD+ Complexes

  • Meenu Upadhyay
  • Baruch Margulis
  • Octavio Roncero
  • Karl Horn
  • Edvardas Narevicius
  • Markus Meuwly
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Abstract

Penning ionization allows {\it in situ} generation of ionic complexes to launch vibrational relaxation and dissociation dynamics for rare gas--H2+/HD+ complexes. The ensuing translational kinetic energy release (TKER) spectra characterizing the diatomic cation are a particularly sensitive way to probe the long range part of the intermolecular interactions. TKER distributions from quasi-classical trajectory (QCT) simulations for the Ne--H2+ and Ne--HD+ complexes quantitatively match measured positions and relative intensities of most experimentally observed features and are also on par with time-dependent quantum simulations. Specifically, the QCT-simulations allow to separate signatures arising from H2+/HD+ relaxation into different final vibrational states, such as for (v=2) → (v' = 0/1 ). Trajectory-resolved QCT analysis also provides mechanistic interpretations of the spatial and time-dependent dynamics underlying the TKER distributions. Rare gas--H2+/HD+ complex lifetimes directly correlate with the final rotational quantum number j' of the diatomic. Low-j' products are associated primarily with an initial axial approach of the rare gas atom, whereas formation of higher-j' states predominantly results from an initial T-shaped approach geometry.

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Cite

BibTeXRIS
BibTeX
@misc{upadhyay2026quantitative,
  title = {{Quantitative Classical Relaxation Dynamics of Penning-Ionized He/Ne--H$_2^+$/HD$^+$ Complexes}},
  author = {Meenu Upadhyay and Baruch Margulis and Octavio Roncero and Karl Horn and Edvardas Narevicius and Markus Meuwly},
  howpublished = {arXiv},
  year = {2026},
  month = sep,
  doi = {10.48550/arxiv.2609.23412},
  eprint = {2609.23412},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2609.23412},
  note = {CC BY-NC-SA 4.0},
}
RIS
TY  - UNPB
TI  - Quantitative Classical Relaxation Dynamics of Penning-Ionized He/Ne--H_2^+/HD^+ Complexes
AU  - Meenu Upadhyay
AU  - Baruch Margulis
AU  - Octavio Roncero
AU  - Karl Horn
AU  - Edvardas Narevicius
AU  - Markus Meuwly
PY  - 2026
DA  - 2026/09/20
PB  - arXiv
DO  - 10.48550/arxiv.2609.23412
UR  - https://arxiv.org/abs/2609.23412
AB  - Penning ionization allows {\it in situ} generation of ionic complexes to launch vibrational relaxation and dissociation dynamics for rare gas--H_2^+/HD^+ complexes. The ensuing translational kinetic energy release (TKER) spectra characterizing the diatomic cation are a particularly sensitive way to probe the long range part of the intermolecular interactions. TKER distributions from quasi-classical trajectory (QCT) simulations for the Ne--H_2^+ and Ne--HD^+ complexes quantitatively match measured positions and relative intensities of most experimentally observed features and are also on par with time-dependent quantum simulations. Specifically, the QCT-simulations allow to separate signatures arising from H_2^+/HD^+ relaxation into different final vibrational states, such as for (v=2) → (v' = 0/1 ). Trajectory-resolved QCT analysis also provides mechanistic interpretations of the spatial and time-dependent dynamics underlying the TKER distributions. Rare gas--H_2^+/HD^+ complex lifetimes directly correlate with the final rotational quantum number j' of the diatomic. Low-j' products are associated primarily with an initial axial approach of the rare gas atom, whereas formation of higher-j' states predominantly results from an initial T-shaped approach geometry.
ER  -