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Correlation of hydrogen bond lengths and angles in liquid water based on Compton scattering

2006; American Institute of Physics; Volume: 125; Issue: 8 Linguagem: Inglês

10.1063/1.2273627

1520-9032

Mikko Hakala, Kim Nygård, S. Manninen, Simo Huotari, T. Buslaps, Anders Nilsson, Lars G. M. Pettersson, K. Hämäläinen,

Phase Equilibria and Thermodynamics

The temperature-dependent hydrogen-bond geometry in liquid water is studied by x-ray Compton scattering using synchrotron radiation combined with density functional theory analysis. Systematic changes, related to the weakening of hydrogen bonding, are observed in the shape of the Compton profile upon increasing the temperature. Using model calculations and published distribution functions of hydrogen-bond geometries obtained from a NMR study we find a significant correlation between the hydrogen-bond length and angle. This imposes a new constraint on the possible local structure distributions in liquid water. In particular, the angular distortions of the short hydrogen bonds are significantly restricted.