Interaction-site-model description of collective excitations in liquid water. II: Comparison with simulation results

Citation
Sh. Chong et F. Hirata, Interaction-site-model description of collective excitations in liquid water. II: Comparison with simulation results, J CHEM PHYS, 111(7), 1999, pp. 3095-3104
Citations number
32
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
111
Issue
7
Year of publication
1999
Pages
3095 - 3104
Database
ISI
SICI code
0021-9606(19990815)111:7<3095:IDOCEI>2.0.ZU;2-T
Abstract
Theoretical results for dynamical correlation functions characterizing coll ective excitations in liquid water reported in a previous paper are compare d with molecular dynamics simulation results performed on the same system. We also examine the validity and accuracy of the approximation scheme for m emory functions employed in our theory by investigating whether the assumed form for memory functions and resulting expressions for dynamical correlat ion functions can be used as faithful models to reproduce the "experimental " data determined from the simulation. (C) 1999 American Institute of Physi cs. [S0021-9606(99)50831-3].