Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: a sequential molecular dynamics/quantum mechanical approach.
The dynamic polarizability and optical absorption spectrum of liquid water in the 6-15 eV energy range are investigated by a sequential molecular dynamics (MD)/quantum mechanical approach. The MD simulations are based on a polarizable model for liquid water. Calculation of electronic properties relies on time-dependent density functional and equation-of-motion coupled-cluster theories. Results for the dynamic polarizability, Cauchy moments, S(-2), S(-4), S(-6), and dielectric properties of liquid water are reported. The theoretical predictions for the optical absorption spectrum of liquid water are in good agreement with experimental information.
Mata
Ricardo A
RA
Grupo de Fisica Matematica, Universidade de Lisboa, Av. Professor Gama Pinto 2, 1649-003 Lisboa, Portugal.
Cabral
Benedito J Costa
BJ
Millot
Claude
C
Coutinho
Kaline
K
Canuto
Sylvio
S
D003198:Computer Simulation; D008956:Models, Chemical; D008958:Models, Molecular; D013057:Spectrum Analysis; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
D014867:Water