Potential of hydrogen bond in water. Comparison of the theory with vibrational spectra and results of molecular dynamics simulations

Dependences of H-bond energy and OH vibration frequency on geometry of O-H…O bond are found from the band shape analysis of experimental OH vibration spectra of liquid water. They are verified by molecular dynamics simulations and can thus be suggested for evaluating H-bond energies and vibration frequencies basing on structural data or molecular arrangements provided by computer models.