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arXiv · 2602.17325

Formation of Hydroxyl Anion via a 2-Particle 1-Hole Feshbach Resonance in DEA to 2-Propanol: A Joint Experimental and Theoretical Study

Siddique Ali·Meeneskhi Rana·Soumya Ghosh·Narayan Kundu·Aryya Ghosh·Dhananjay Nandi
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Abstract

Absolute cross sections for the formation of OH- from 2-propanol (CH3CH(OH)CH3) via dissociative electron attachment (DEA) are reported in the incident electron energy range of 3.5-13 eV. Four fragment anions are observed: OH-, C2H2O-, C2H4O-, and C3H7O-. The OH- yield exhibits a pronounced resonance centered at 8.2 eV together with a broader structure extending over the 8-10 eV region. Equation-of-Motion Coupled-Cluster (electron attached) calculations with Singles and Doubles combined with a Complex Absorbing Potential (CAP/EOM-EA-CCSD) assign this feature to a two-particle-one-hole (2p-1h) core-excited Feshbach resonance. Potential energy curves along the C-OH dissociation coordinate reveal that core-excited anion states in this energy range promote efficient cleavage of the hydroxyl group. Analysis of Dyson orbitals and resonance widths demonstrates that only states with repulsive antibonding sigma(C-OH) character and sufficiently long lifetimes contribute significantly to the observed OH- production. These results provide fundamental insight into the DEA dynamics of secondary alcohols and highlight the role of multi-electron-attached resonances in site-specific bond rupture induced by low-energy electrons.

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Siddique Ali, Meeneskhi Rana, Soumya Ghosh, Narayan Kundu, Aryya Ghosh, Dhananjay Nandi. 2026-02-19. Formation of Hydroxyl Anion via a 2-Particle 1-Hole Feshbach Resonance in DEA to 2-Propanol: A Joint Experimental and Theoretical Study. https://arxiv.org/abs/2602.17325

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