Absorption Spectra of Water Clusters Calculated Using Density Functional Theory
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jul 10, 2013
- Accession Number
- ADA587440
Entities
People
- Andrew R. Shabaev
- Lifeng Huang
- Lorenzo Massa
- N. Bernstein
- Samuel G. Lambrakos
Organizations
- United States Naval Research Laboratory