Strong Evidence for Formation of Hydroxyl Anion via 2-Particle-1-Hole Feshbach Resonances
Abstract
This study investigates the formation of the hydroxyl anion (OH-) via dissociative electron attachment in 2-propanol as a model system for studying both organic and inorganic molecules. Using high-level CAP-EOM-EA-CCSD calculations and advanced ToF mass spectrometry, we demonstrate that OH- formation at electron energies between 7 and 11 eV is dominated by two-particle-one-hole (2p-1h) Feshbach resonances. The potential-energy curves reveal a dense manifold of anionic states coupled through numerous avoided crossings, facilitating nonadiabatic population transfer during C-OH bond dissociation. Survival-probability analysis identifies a subset of six long-lived resonances that persist long enough to drive fragmentation, with states 25 and 28 acting as primary drivers by funneling the attached electron into the localized σ*(C−OH) antibonding orbital. These theoretical predictions are confirmed by experimental observations of a prominent OH- yield peaking at 8.6 eV, supporting a site-specific fragmentation mechanism that generalizes to the broader class of molecules.
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BibTeX
@misc{ali2026strong,
title = {{Strong Evidence for Formation of Hydroxyl Anion via 2-Particle-1-Hole Feshbach Resonances}},
author = {Siddique Ali and Meenakshi Rana and Soumya Ghosh and Narayan Kundu and Aryya Ghosh and Dhananjay Nandi},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.07324},
eprint = {2609.07324},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.07324},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Strong Evidence for Formation of Hydroxyl Anion via 2-Particle-1-Hole Feshbach Resonances
AU - Siddique Ali
AU - Meenakshi Rana
AU - Soumya Ghosh
AU - Narayan Kundu
AU - Aryya Ghosh
AU - Dhananjay Nandi
PY - 2026
DA - 2026/09/07
PB - arXiv
DO - 10.48550/arxiv.2609.07324
UR - https://arxiv.org/abs/2609.07324
AB - This study investigates the formation of the hydroxyl anion (OH^-) via dissociative electron attachment in 2-propanol as a model system for studying both organic and inorganic molecules. Using high-level CAP-EOM-EA-CCSD calculations and advanced ToF mass spectrometry, we demonstrate that OH^- formation at electron energies between 7 and 11 eV is dominated by two-particle-one-hole (2p-1h) Feshbach resonances. The potential-energy curves reveal a dense manifold of anionic states coupled through numerous avoided crossings, facilitating nonadiabatic population transfer during C-OH bond dissociation. Survival-probability analysis identifies a subset of six long-lived resonances that persist long enough to drive fragmentation, with states 25 and 28 acting as primary drivers by funneling the attached electron into the localized σ^*(C−OH) antibonding orbital. These theoretical predictions are confirmed by experimental observations of a prominent OH^- yield peaking at 8.6 eV, supporting a site-specific fragmentation mechanism that generalizes to the broader class of molecules.
ER -