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Electron attachment in ice-HCl clusters: an ab initio study.

Xifeng Li1, Léon Sanche, Arvi Rauk

  • 1Département de Médecine Nucléaire et de Radiobiologie, Faculté de Médecine, Universite de Sherbrooke, Québec, Canada.

The Journal of Physical Chemistry. A
|July 13, 2006
PubMed
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Adding hydrogen chloride (HCl) to water clusters significantly enhances electron attachment. This interaction forms dipole bound states (DBS) and influences relaxation pathways, impacting atmospheric chemistry and ozone depletion.

Area of Science:

  • Physical Chemistry
  • Atmospheric Chemistry
  • Quantum Chemistry

Background:

  • Small amounts of HCl enhance electron capture in ice films.
  • Understanding electron interactions with water clusters is crucial for atmospheric processes.

Purpose of the Study:

  • Investigate the effect of adsorbed HCl on electron interactions with water clusters.
  • Examine distinct HCl coordination motifs and their impact on electron attachment.

Main Methods:

  • Computational studies of water clusters (n=6, 12) with and without HCl.
  • Analysis of electron attachment thresholds, dipole bound states (DBS), and relaxation pathways.
  • Examination of hydrogen bonding configurations and their influence on molecular stability.

Related Experiment Videos

Main Results:

  • Neutral water-HCl clusters exhibit zero electron attachment thresholds, forming DBS.
  • Relaxation pathways depend on H2O number and HCl hydrogen bonding (x).
  • Dissociative electron attachment (DEA) to form H atoms observed with O-H...Cl bonds.
  • Proton transfer and Cl- solvation occur with ClH...OH2 bonds, forming H3O+ and increasing electron binding energy (EBE).
  • Linear HCl(H2O)6 clusters with single Cl-H...OH2 bonds increase stability and EBE.

Conclusions:

  • Adsorbed HCl significantly alters electron interaction dynamics in water clusters.
  • Formation of H3O+ and Cl- influences electron trapping and potential atmospheric reactions.
  • Findings have implications for understanding electron processes in polar stratospheric clouds and ozone depletion.