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Updated: Jun 2, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Published on: May 27, 2018

Ionization dynamics of a water dimer: specific reaction selectivity.

Hiroto Tachikawa¹

¹Division of Materials Chemistry, Graduate School of Engineering, Hokkaido University, Sapporo, Japan. hiroto@eng.hokudai.ac.jp

Physical Chemistry Chemical Physics : PCCP

|May 17, 2011

Summary

Investigating water dimer ionization revealed distinct pathways. Proton transfer to form H3O+(OH) occurs rapidly on the ground state, while the excited state yields face-to-face and dynamical complexes.

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Area of Science:

Physical Chemistry
Chemical Physics
Computational Chemistry

Background:

Water dimer ionization dynamics are complex.
Understanding these dynamics is crucial for chemical reaction mechanisms.

Purpose of the Study:

To investigate the ionization dynamics of a water dimer using direct ab initio molecular dynamics.
To elucidate the product channels and mechanisms following ionization.

Main Methods:

Direct ab initio molecular dynamics (MD) simulations.
Examination of two electronic state potential energy surfaces for (H2O)2+.

Main Results:

Three product channels identified: proton transfer (H3O+(OH)), face-to-face complex ((H2O-OH2)+), and dynamical complex.
Ionization to the (2)A'' state predominantly forms the long-lived proton transfer complex.
Ionization to the (2)A' state yields both face-to-face and dynamical complexes.
Proton transfer on the (2)A'' state is rapid (25-50 fs); decay on the (2)A' state is slower due to molecular rotation.

Conclusions:

The ionization pathway of water dimers is highly dependent on the electronic state.
Direct ab initio MD provides valuable insights into ultrafast chemical dynamics.