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Delocalization of protons in liquid water
1FOM Institute for Atomic and Molecular Physics, Kruislaan 407, 1098 SJ Amsterdam, Netherlands. bakker@amolf.nl
Science (New York, N.Y.)
|July 27, 2002
Summary
Liquid water
Area of Science:
- Physical Chemistry
- Chemical Physics
- Spectroscopy
Background:
- Hydrogen bonding in water is crucial for its unique properties.
- Understanding vibrational dynamics provides insight into molecular interactions.
Purpose of the Study:
- To investigate the anharmonicity of O-H stretch vibrations in liquid water.
- To explore the delocalization of hydrogen atoms in excited vibrational states.
Main Methods:
- Theoretical calculations of vibrational potentials.
- Analysis of O-H stretch vibration anharmonicity.
Main Results:
- Extreme anharmonicity observed in liquid water's O-H stretch vibrations.
- Hydrogen atom delocalization occurs in the second excited state.
- Low energy cost for hydrogen delocalization (<20% of gas-phase O-H bond dissociation energy).
Conclusions:
- O-H O hydrogen bond interactions drive extreme anharmonicity.
- Hydrogen delocalization is a significant low-energy process in liquid water's vibrational dynamics.
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