Electronic properties of liquid water by sequential molecular dynamics/density functional theory

• Published in: Chemical physics letters 2008-07, Vol.460 (4), p.466-469
• Main Authors: Millot, Claude, Costa Cabral, Benedito J.
• Format: Article
• Language: English
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2008.06.059

Electronic properties of liquid water were analysed by sequential molecular dynamics(MD)/density functional theory. MD simulations are based on a polarisable model for water. The average water dipole moment of the water molecule in liquid water is not dependent on the number of molecules included in the quantum mechanical calculations, whereas the ionisation potential and vertical electron affinity depend on the dimension of the quantum system. Electronic properties of liquid water were analysed by a sequential molecular dynamics (MD)/density functional theory approach. MD simulations are based on a polarisable model for water. Emphasis was placed on the prediction of the water dipole moment, liquid state polarisability, ionisation potential (IP), and vertical electron affinity. The dipole moment of the water molecule in liquid water is not dependent on the number of molecules included in the quantum mechanical calculations. The polarisability of the water molecule in liquid water is ∼4% lower than its gas phase value. The IP of liquid water (9.7 ± 0.06 eV) is in good agreement with recent experimental data.