Low-Energy Electron Attachment to Catechin Sulphate
- 1Department of Chemistry, Madanapalle Institute of Technology & Science (MITS, Kadiri Road, Angallu, Madanapalle, India-517325
Abstract
Low-energy electron (LEE) attachment can initiate molecular fragmentation through temporary negative ion states, with autodetachment competing against nuclear motion toward dissociation. Here, we apply an improved local complex potential time-dependent wavepacket (LCP-TDWP) workflow to catechin sulphate, a metabolically relevant catechin conjugate for which, to our knowledge, a dedicated dissociative electron attachment (DEA) study has not been reported. The present model follows one C–O bond extension coordinate selected for cleavage leading to a C5-centered catechin-derived radical and the stable bisulfate anion, HSO_{4}^{-} . Neutral and anionic potential energy curves were calculated at the CAM-B3LYP/6-311++G(2d,2p) level, and vibrational eigenfunctions were obtained with the Fourier grid Hamiltonian method. A phenomenological coordinate-dependent width was constructed from an exponential envelope centered at the Franck–Condon coordinate, a Wigner-type energy factor based on the local anion–neutral energy difference, and a smooth switch near the curve crossing; its parameters were not benchmarked against an independent stabilization or CAP-EOM-EA width calculation. Propagation used a symmetric split operator with a 0.1000 fs time step for 1.000 ps and a complex absorbing potential (CAP) beginning at 7.250 a0. The neutral Franck–Condon coordinate and first relevant curve crossing are 2.659 and 3.327 a0, respectively, and the modeled width reaches 0.03434 eV. The autocorrelation spectrum has a doorway feature near 0.4512 eV, whereas the calculated DEA cross section peaks at 1.113 eV with a maximum of 4.608 Mb. The cumulative CAP loss from the initial packet at 1.000 ps is 0.003162 (0.3162%); this value is not a branching fraction or an experimentally measured DEA yield. These results provide a methodological basis for analyzing competition between autodetachment and a selected dissociation channel.
Related
- Dark-State-Mediated Low-Energy Electron Attachment to Molecular Oxygen: Symmetry Adapted Decomposition of the DEA Resonance through Dyson-Orbitals' Incoherent Mixing.
- [SUPERSEDED] Direct Energy Conversion for a D-3He Magnetic-Mirror Burner: the Electron Channel is the Larger Axial Stream, and a Quasineutral Expander Can Recover It — Reproducible Code and Data
- Electron-to-Muon Forward Annihilation at High Energy
- Improved Learning of Molecular Energetics Through an Electron-Wise Joint Charge Density and Energy Objective
- FCC-μe: High Energy, High Luminosity Muon-Electron Collider & Neutrino Factory at CERN
BibTeX
@misc{bhaskaran2026lowenergy,
title = {{Low-Energy Electron Attachment to Catechin Sulphate}},
author = {Renjith Bhaskaran},
howpublished = {ChemRxiv},
year = {2026},
month = oct,
doi = {10.26434/chemrxiv.15010892/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010892/v1},
note = {CC BY-NC},
}
RIS
TY - UNPB
TI - Low-Energy Electron Attachment to Catechin Sulphate
AU - Renjith Bhaskaran
PY - 2026
DA - 2026/10/22
PB - ChemRxiv
DO - 10.26434/chemrxiv.15010892/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010892/v1
AB - Low-energy electron (LEE) attachment can initiate molecular fragmentation through temporary negative ion states, with autodetachment competing against nuclear motion toward dissociation. Here, we apply an improved local complex potential time-dependent wavepacket (LCP-TDWP) workflow to catechin sulphate, a metabolically relevant catechin conjugate for which, to our knowledge, a dedicated dissociative electron attachment (DEA) study has not been reported. The present model follows one C–O bond extension coordinate selected for cleavage leading to a C5-centered catechin-derived radical and the stable bisulfate anion, HSO_{4}^{-} . Neutral and anionic potential energy curves were calculated at the CAM-B3LYP/6-311++G(2d,2p) level, and vibrational eigenfunctions were obtained with the Fourier grid Hamiltonian method. A phenomenological coordinate-dependent width was constructed from an exponential envelope centered at the Franck–Condon coordinate, a Wigner-type energy factor based on the local anion–neutral energy difference, and a smooth switch near the curve crossing; its parameters were not benchmarked against an independent stabilization or CAP-EOM-EA width calculation. Propagation used a symmetric split operator with a 0.1000 fs time step for 1.000 ps and a complex absorbing potential (CAP) beginning at 7.250 a0. The neutral Franck–Condon coordinate and first relevant curve crossing are 2.659 and 3.327 a0, respectively, and the modeled width reaches 0.03434 eV. The autocorrelation spectrum has a doorway feature near 0.4512 eV, whereas the calculated DEA cross section peaks at 1.113 eV with a maximum of 4.608 Mb. The cumulative CAP loss from the initial packet at 1.000 ps is 0.003162 (0.3162%); this value is not a branching fraction or an experimentally measured DEA yield. These results provide a methodological basis for analyzing competition between autodetachment and a selected dissociation channel.
ER -