Journal
PHYSICAL REVIEW B
Volume 73, Issue 3, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.73.035432
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The electron momentum density of water is measurable in an inelastic x-ray scattering experiment in the form of the Compton profile. The fine details of the profile, accessible by using high-brilliance synchrotron radiation, are sensitive to the precise intra- and intermolecular geometries. We present a detailed quantitative computational study of the sensitivity of Compton scattering to the different terms arising from the intramolecular structure, nearest-neighbor interactions (hydrogen bonds), and many-body properties (cooperativity and anticooperativity effects). The Compton profile is found to be predominantly sensitive to the internal O-H bond length and the hydrogen bond geometry, being less affected by the internal H-O-H angle and the many-body properties. In addition, an approximative method is introduced to provide a practical scheme for calculating larger water aggregates.
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