Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: A sequential molecular dynamics/quantum mechanical approach
2009 | journal article
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Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: A sequential molecular dynamics/quantum mechanical approach
Mata, R. A. ; Costa Cabral, B. J.; Millot, C.; Coutinho, K. & Canuto, S. (2009)
The Journal of Chemical Physics, 130(1) pp. 014505. DOI: https://doi.org/10.1063/1.3054184
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Details
- Authors
- Mata, Ricardo A. ; Costa Cabral, Benedito J.; Millot, Claude; Coutinho, Kaline; Canuto, Sylvio
- 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.
- Issue Date
- 2009
- Journal
- The Journal of Chemical Physics
- ISSN
- 0021-9606
- eISSN
- 1089-7690
- Language
- English