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

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.