Ab initio molecular dynamics study of dilute hydrofluoric acid

Kari Laasonen*, Michael L. Klein

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

42 Citations (Scopus)


The study is reported of the solvation of a deuterated hydrogen fluoride molecule (DF) in heavy water (D2O) using the Car-Parrinello density functional theory ab initio molecular dynamics method. In dilute aqueous solution, the DF molecule is found to form a strongly bound complex, dynamically fluctuating between F-D⋯D2O and F⋯D3O structures. Vibrational frequencies calculated for the complex correlate well with features observed in the experimental infrared spectrum.

Original languageEnglish
Pages (from-to)135-142
Number of pages8
Issue number1
Publication statusPublished - 1996
MoE publication typeA1 Journal article-refereed


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