RT Journal Article
SR Electronic
T1 Delocalization of Protons in Liquid Water
JF Science
JO Science
FD American Association for the Advancement of Science
SP 587
OP 590
DO 10.1126/science.1073298
VO 297
IS 5581
A1 Bakker, H. J.
A1 Nienhuys, H.-K.
YR 2002
UL http://science.sciencemag.org/content/297/5581/587.abstract
AB We find that the vibrational potential of the O-H stretch vibrations of liquid water shows extreme anharmonicity that arises from the O-H ⋯ O hydrogen bond interaction. We observe that already in the second excited state of the O-H stretch vibration, the hydrogen atom becomes delocalized between the oxygen atoms of two neighboring water molecules. The energy required for this delocalization is unexpectedly low and corresponds to less than 20% of the dissociation energy of the O-H bond of the water molecule in the gas phase.