Collision-induced dissociation of water into ions

Igor A. Wojciechowski, Barbara Jane Garrison

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

A modification of the central force model (CFM) that describes the dissociation of water molecules into OH - and H + ions is proposed for molecular dynamics simulations of energetic particle bombardment of water ice. The model keeps all the properties of the CFM but permits charge exchange between oxygen and hydrogen atoms when the water molecule starts to dissociate after collision with an energetic projectile. The reaction products, therefore, have the correct integer charges, -1 and +1 for hydroxyl and a proton. The threshold for the ionic dissociation is corrected to be at the right value, 17.2 eV, in a vacuum. Using the proposed model, total cross-sections for ionic dissociation as functions of the projectile energy are estimated for Ar and C projectiles colliding with water molecules in a vacuum and water ice. Carbon projectiles are demonstrated to produce more dissociated ions at energies lower than 300 eV. Argon projectiles are more effective in breaking the molecules at higher energies.

Original languageEnglish (US)
Pages (from-to)2894-2898
Number of pages5
JournalJournal of Physical Chemistry B
Volume109
Issue number7
DOIs
StatePublished - Feb 24 2005

Fingerprint

Projectiles
projectiles
dissociation
Ions
collisions
Water
Molecules
water
Ice
ions
molecules
ice
Vacuum
Hydrogen
vacuum
Argon
energetic particles
Reaction products
charge exchange
Hydroxyl Radical

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

Wojciechowski, Igor A. ; Garrison, Barbara Jane. / Collision-induced dissociation of water into ions. In: Journal of Physical Chemistry B. 2005 ; Vol. 109, No. 7. pp. 2894-2898.
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Wojciechowski, IA & Garrison, BJ 2005, 'Collision-induced dissociation of water into ions', Journal of Physical Chemistry B, vol. 109, no. 7, pp. 2894-2898. https://doi.org/10.1021/jp046192s

Collision-induced dissociation of water into ions. / Wojciechowski, Igor A.; Garrison, Barbara Jane.

In: Journal of Physical Chemistry B, Vol. 109, No. 7, 24.02.2005, p. 2894-2898.

Research output: Contribution to journalArticle

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AU - Wojciechowski, Igor A.

AU - Garrison, Barbara Jane

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AB - A modification of the central force model (CFM) that describes the dissociation of water molecules into OH - and H + ions is proposed for molecular dynamics simulations of energetic particle bombardment of water ice. The model keeps all the properties of the CFM but permits charge exchange between oxygen and hydrogen atoms when the water molecule starts to dissociate after collision with an energetic projectile. The reaction products, therefore, have the correct integer charges, -1 and +1 for hydroxyl and a proton. The threshold for the ionic dissociation is corrected to be at the right value, 17.2 eV, in a vacuum. Using the proposed model, total cross-sections for ionic dissociation as functions of the projectile energy are estimated for Ar and C projectiles colliding with water molecules in a vacuum and water ice. Carbon projectiles are demonstrated to produce more dissociated ions at energies lower than 300 eV. Argon projectiles are more effective in breaking the molecules at higher energies.

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