화학공학소재연구정보센터
Journal of Chemical Physics, Vol.116, No.16, 6973-6981, 2002
Application of a Drude model to the binding of excess electrons to water clusters
A one-electron model potential approach for calculating the binding energies of an excess electron interacting with water clusters is presented. Drude oscillators are employed on the water monomers to describe electron-water polarization and dispersion interactions. It is demonstrated that the resulting model gives electron binding energies very close to the predictions of ab initio CCSD(T) calculations. Dispersion interactions and high-order renormalization effects are found to make large contributions to the electron binding energies.