Absorption Spectra of Water Clusters Calculated Using Density Functional Theory

Abstract

Abstract : We present calculations of ground and excited state resonance structure associated with clusters of water molecules that are randomly distributed and in liquid-phase using density functional theory (DFT) and its extension, time-dependent density functional theory (TD-DFT). Calculation of ground and excited state resonance structure using DFT and TD-DFT can provide interpretation of absorption spectra with respect to molecular structure for excitation by electromagnetic waves at frequencies within the IR and UV ranges. The dielectric response of a molecular cluster consisting of a given number of molecules should be associated with response features that are intermediate between that of isolated molecules and that of a bulk lattice. The DFT sofware GAUSSIAN was used for the calculations of ground and excited state resonance structure presented here.