Hydrogen bonding and coordination in normal and supercritical water from X-ray inelastic scattering

  title={Hydrogen bonding and coordination in normal and supercritical water from X-ray inelastic scattering},
  author={P. Sit and C. Bellin and B. Barbiellini and D. Testemale and J. Hazemann and T. Buslaps and N. Marzari and A. Shukla},
  journal={Bulletin of the American Physical Society},
  • P. Sit, C. Bellin, +5 authors A. Shukla
  • Published 2007
  • Materials Science, Physics
  • Bulletin of the American Physical Society
  • A direct measure of hydrogen bonding in water under conditions ranging from the normal state to the supercritical regime is derived from first-principles calculations for the Compton scattering of inelastically scattered x rays. First, we show that a measure of the number of electrons n(e) involved in hydrogen bonding at varying thermodynamic conditions can be directly obtained from Compton profile differences. Then, we use first-principles simulations to provide a connection between n(e) and… CONTINUE READING
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