Car-Parrinello molecular dynamics study of DCl hydrate crystals

Atte Sillanpää*, Kari Laasonen

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

12 Citations (Scopus)


Three DCl hydrates have been studied using Car-Parrinello (CP) molecular dynamics. The structural results at low temperatures (T <350 K) agree with experiment and previously published CP results. The monohydrate has been shown to be built from D3O+ and Cl- ions. The dihydrate is built exclusively from D5O2 + and Cl- ions. The trihydrate consists of D2O, D 5O2 +, and Cl- ions. Thus, the DCl hydrates are excellent systems for studying ideal D3O+ and D5O2 + ions. The data from these ideal structures can be compared to high-concentration acid-liquid simulations. [ClD⋯Cl]- tons were detected at amorphous and fluid conditions after melting the di- and trihydrate crystals. The experimentally observed spectral continuum can be explained by combining the Eigen and Zundel spectra, and interpolating between the shared deuterium frequencies of the latter and the stretching band of the former.

Original languageEnglish
Pages (from-to)1879-1883
Number of pages5
Issue number9
Publication statusPublished - 12 Sep 2005
MoE publication typeA1 Journal article-refereed


  • Density functional calculations
  • Eigen ions
  • Hydrates
  • Molecular dynamics
  • Zundel ions


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