title: Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: a sequential molecular dynamics/quantum mechanical approach.
abstract: 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.
authors.affiliation: Grupo de Fisica Matematica, Universidade de Lisboa, Av. Professor Gama Pinto 2, 1649-003 Lisboa, Portugal.
authors.forename: Ricardo A
authors.initials: RA
authors.lastname: Mata
authors.forename: Benedito J Costa
authors.initials: BJ
authors.lastname: Cabral
authors.forename: Claude
authors.initials: C
authors.lastname: Millot
authors.forename: Kaline
authors.initials: K
authors.lastname: Coutinho
authors.forename: Sylvio
authors.initials: S
authors.lastname: Canuto
mesh_terms: D003198:Computer Simulation; D008956:Models, Chemical; D008958:Models, Molecular; D013057:Spectrum Analysis; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water