Abstract
Computer simulations using density functional theory based ab initio path integral molecular dynamics have been carried out to investigate hydrogen bonding in water under ambient conditions. Structural predictions for both and , which include the effects of zero-point energy, thermal motion, and many body polarization effects, are contrasted with classical simulations that ignore nuclear quantum effects. The calculated effect of H/D isotope substitution on the water structure is much smaller than the difference between the classical and quantum path integral results, and is in excellent agreement with the measured H/D difference data from both neutron and x-ray scattering.
- Received 30 April 2003
DOI:https://doi.org/10.1103/PhysRevLett.91.215503
©2003 American Physical Society