Semiempirical calculations have been performed on the dissociation of HF and [H2F]+ in water. New conformations of the initial species are obtained by allowing bond making as well as bond breaking to occur, showing that the appearance of new species is related to geometrical restrictions placed on the water molecules solvating the system.
|Journal||Journal of the Chemical Society Dalton Transactions|
|Publication status||Published - 1 Dec 1979|
Bertran Rusca, J. (1979). Theoretical study of the dissociation of hydrogen fluoride and the fluoronium ion in water. Journal of the Chemical Society Dalton Transactions, (2), 254-256. https://doi.org/10.1039/DT9790000254