Application of a kinetic energy partitioning scheme for ab initio molecular dynamics to reactions associated with ionization in water tetramers

Ayako Furuhama, Michel Dupuis, Kimihiko Hirao

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

We analyze the short-time dynamics of 'cyclic' and 'branched' water tetramers after an ionization event, with the aid of a scheme that partitions the kinetic energy of a solute plus solvent system into separate solute and solvent (or bath) contributions, using instantaneous internal coordinates and atomic velocities. The analysis supports the partitioning of the tetrameric systems into two subsystems, a 'reactive trimer' and a 'solvent' molecule. The partitioned kinetic energy exhibits two features, a broad peak assigned to the interaction between the two sub-systems and a sharper peak arising from the proton transfer that occurs upon ionization. It is found that the stability of the hydroxyl radical formed upon ionization is sensitive to the configuration of the water molecules around the ionized water at the moment of the ionization event.

Original languageEnglish
Pages (from-to)2033-2042
Number of pages10
JournalPhysical Chemistry Chemical Physics
Volume10
Issue number15
DOIs
Publication statusPublished - 2008

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Kinetic energy
Ionization
Molecular dynamics
kinetic energy
molecular dynamics
ionization
Water
water
solutes
Molecules
Proton transfer
hydroxyl radicals
trimers
Hydroxyl Radical
molecules
baths
partitions
moments
protons
configurations

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Atomic and Molecular Physics, and Optics

Cite this

Application of a kinetic energy partitioning scheme for ab initio molecular dynamics to reactions associated with ionization in water tetramers. / Furuhama, Ayako; Dupuis, Michel; Hirao, Kimihiko.

In: Physical Chemistry Chemical Physics, Vol. 10, No. 15, 2008, p. 2033-2042.

Research output: Contribution to journalArticle

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