Refractive index of liquid water in different solvent models.
We present a combined molecular dynamics/quantum chemical perturbation method for calculating the refractive index of liquid water at different temperatures. We compare results of this method with the refractive index obtained from other solvent models. The best agreement with the experimental refractive index of liquid water and its temperature dependence is obtained using correlated gas-phase polarizabilities in the classical Lorentz-Lorenz expression. Also, the iterative self-consistent reaction field approach in the semicontinuum implementation matches the experimental refractive index reasonably well.
Sylvester-Hvid
Kristian O
KO
Department of Chemistry, H. C. Ørsted Institute, University of Copenhagen, DK-2100 Copenhagen Ø, Denmark. ksh@theory.ki.ku.dk
Mikkelsen
Kurt V
KV
Nymand
Thomas M
TM
Astrand
Per-Olof
PO