From gas-phase to liquid water chemical reactions: The F + (H2O)n, n=1-4 systems

The systematic study of the growth of water clusters is of interest. The potential energy profiles for the reactions F + (H2O)(n), (n = 1-4) have been investigated using the CCSD(T) method. Final energetics have been evaluated with the CCSD(T)/cc-pVQZ method. All the stationary points have been located. Structurally, the stationary points on the F + (H2O)(n). potential energy surfaces are related. Energetically, the water tetramer reaction F + (H2 0)4, water trimer reaction F + (H2O)(3), and water dimer reaction F + (H2O)(2) are barrierless, while the water monomer reaction F + H2O has a similar to 2 kcal/mol barrier. (C) 2016 Published by Elsevier B.V.