Structural and Dynamical Properties of Hydrogen Fluoride in Aqueous Solution: An ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation

  • Kritayakornupong C
  • Vchirawongkwin V
  • Hofer T
 et al. 
  • 7


    Mendeley users who have this article in their library.
  • 7


    Citations of this article.


The novel ab initio quantum mechanical charge field (QMCF) molecular dynamics simulation at the Hartree-Fock level has been employed to investigate hydration structure and dynamics of hydrogen fluoride in aqueous solution. The average H-F bond length of 0.93 A obtained from the QMCF MD simulation is in good agreement with the experimental data. The HHF...Ow distance of 1.62 A was evaluated for the first hydration shell, and 2.00 A was observed for the FHF...Hw distance. The stability of hydrogen bonding is more pronounced in the hydrogen site of hydrogen fluoride, with a single water molecule in this part of the first hydration shell. A wide range of coordination numbers between 3 and 9 with an average value of 5.6 was obtained for the fluorine site. The force constants of 819.1 and 5.9 N/m were obtained for the HHF-FHF and HHF...Ow interactions, respectively, proving the stability of the nondissociated form of hydrogen fluoride in aqueous solution. The mean residence times of 2.1 and 2.5 ps were determined for ligand exchange processes in the neighborhood of fluorine and hydrogen atoms of hydrogen fluoride, respectively, indicating a weak structure-making effect of hydrogen fluoride in water. The corresponding H-bond lifetimes attribute this effect to the H atom site of HF.

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document


  • Chinapong Kritayakornupong

  • Viwat Vchirawongkwin

  • Thomas S. Hofer

  • Bernd M. Rode

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free