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Proceedings Paper

Calculation of electronic-excited-state absorption spectra of water clusters using time-dependent density functional theory
Author(s): L. Huang; S. G. Lambrakos; A. Shabaev; L. Massa
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Paper Abstract

Calculations are presented of electronic-excited-state absorption spectra for molecular clusters of H2O using time-dependent density functional theory (TD-DFT). Calculation of excited state resonance structure using TD-DFT can provide interpretation of absorption spectra with respect to molecular structure for excitation by electromagnetic waves at frequencies within the UV-visible range. The absorption spectrum corresponding to electronic excitation states of a molecular cluster consisting of a relatively small number of water molecules should be associated with response features that are intermediate between that of isolated molecules and that of a bulk lattice. TD-DFT calculated absorption spectra represent quantitative estimates that can be correlated with additional information obtained from laboratory measurements and other types of theory based calculations. The DFT software GAUSSIAN was used for the calculations of electronic excitation states presented here.

Paper Details

Date Published: 21 May 2015
PDF: 9 pages
Proc. SPIE 9472, Algorithms and Technologies for Multispectral, Hyperspectral, and Ultraspectral Imagery XXI, 94720B (21 May 2015); doi: 10.1117/12.2176435
Show Author Affiliations
L. Huang, U.S. Naval Research Lab. (United States)
S. G. Lambrakos, U.S. Naval Research Lab. (United States)
A. Shabaev, George Mason Univ. (United States)
L. Massa, Hunter College (United States)


Published in SPIE Proceedings Vol. 9472:
Algorithms and Technologies for Multispectral, Hyperspectral, and Ultraspectral Imagery XXI
Miguel Velez-Reyes; Fred A. Kruse, Editor(s)

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