A local-structure model for calculation of lattice vibrations in liquid water
Abstract
The local-structure model of Bryan and Curnutte, which treated a single molecule in a rigid cage, has been extended to include a central water molecule and its four nearest neighbors surrounded by a rigid cage of next-nearest neighbors. The influence of the next-nearest neighbors is accounted for by the average forces they exert on the five-molecule local-structure group. With parameters based on water at 25°C, we give calculations of the spectra of liquid H 2O and D 2O at 25°C and for ice I. The results of the calculations are compared with observed spectra and with recent molecular-dynamics calculations.
- Publication:
-
Journal of Molecular Spectroscopy
- Pub Date:
- November 1975
- DOI:
- 10.1016/0022-2852(75)90102-2
- Bibcode:
- 1975JMoSp..58..169B