Abstract
The vibrational spectra measured by inelastic neutron scattering techniques can be simulated by either lattice dynamic or mol. dynamic methods. Simulating the measured vibrational spectra of ices provides a test of the accuracy of the various water potentials. Our work demonstrates that the advantages and the disadvantages of each of simulation techniques. Combining their advantages, we were able to simulate a range of effects from these potentials. [on SciFinder (R)]
| Original language | English |
|---|---|
| Journal | Recent Research Developments in Physics |
| Volume | 3 |
| Publication status | Published - 2002 |
Keywords
- Neutron scattering (inelastic; predictive capabilities of water potentials for calcn. of inelastic neutron spectroscopy); Simulation and Modeling (lattice dynamics; predictive capabilities of water potentials for calcn. of inelastic neutron spectroscopy); Simulation and Modeling (mol. dynamics; predictive capabilities of water potentials for calcn. of inelastic neutron spectroscopy); Ice; Vibrational spectra (predictive capabilities of water potentials for calcn. of inelastic neutron spectroscopy)