Electronic absorption of liquid water

Ab Initio Calculation of Electronic Absorption of Liquid Water Coupling MBE Decomposition Schemes to First Principles Molecular Dynamics... 

Electronic absorption in water has been the subject of several experimental [58-60] and theoretical investigations [61-71]. The electronic absorption of liquid water at ambient conditions is characterized by a 0.8 eV blue shift of the first absorption maximum relative to the observed position for the gas-phase water monomer [58, 59]. Moreover, a gradual red shift (up to 0.6 eV) in the absorption band edge is observed by increasing the temperature from 25 to 400 °C [60]. 

Several works on the electronic absorption of liquid water were reported [24, 61-63, 65]. Here, we will couple MBE decomposition schemes for the calculation of excitation energies [18, 23, 34, 35] to configuration generated by Bom-Oppenheimer molecular dynamics (BOMD). 

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