Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: A sequential molecular dynamics/quantum mechanical approach

Ricardo A. Mata, Benedito J. Costa Cabral, Claude Millot, Kaline Coutinho, Sylvio Canuto
2009 Journal of Chemical Physics  
The dynamic polarizability and optical absorption spectrum of liquid water in the 6-15 eV energy range are investigated by a sequential molecular dynamics ͑MD͒/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, S͑−2͒, S͑−4͒, S͑−6͒, and dielectric properties of
more » ... properties of liquid water are reported. The theoretical predictions for the optical absorption spectrum of liquid water are in good agreement with experimental information.
doi:10.1063/1.3054184 pmid:19140620 fatcat:rgm5xhglqzbztfcc4m42f4afci