Ab initio molecular dynamics simulation of the solvation and transport of H3O+ and OH- ions in water

Mark Tuckerman, Kari Laasonen, Michiel Sprik*, Michele Parrinello

*Tämän työn vastaava kirjoittaja

Tutkimustuotos: LehtiartikkeliArticleScientificvertaisarvioitu

503 Sitaatiot (Scopus)

Abstrakti

Applying the ab initio molecular dynamics method, we have studied the solvation and dynamics of an excess proton and a proton hole in liquid water. We find for the H3O+ ion a dynamic solvation complex which continuously fluctuates between a (H5O2)+ and (H9O4)+ structure as a result of proton transfer. The results of the simulation strongly suggest that the rate-limiting step for the migration of the excess proton is the concerted dynamics of the second solvation shell hydrogen bonded to the ligand H2O molecules. The OH- ion has a predominantly planar 4-fold coordination. Proton transfer is only observed when this (H9O5)- complex is transformed into a tetrahedral (H7O4)- configuration. The formation of this more open complex determines the OH- diffusion rate.

AlkuperäiskieliEnglanti
Sivut5749-5752
Sivumäärä4
JulkaisuJournal of Physical Chemistry
Vuosikerta99
Numero16
DOI - pysyväislinkit
TilaJulkaistu - 1995
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

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