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IR absorption spectra for SixOy-nH2O molecular clusters using density functional theory
Author(s): L. Huang; S. G. Lambrakos; L. Massa
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Paper Abstract

Calculations are presented of vibrational absorption spectra for energy minimized structures of SixOy-nH2O molecular clusters using density function theory (DFT). DFT can provide interpretation of absorption spectra with respect to molecular structure for excitation by electromagnetic waves at frequencies within the IR range. The absorption spectrum corresponding to excitation states of SixOy-nH2O molecular clusters consisting of relatively small numbers of atoms should be associated with response features that are intermediate between that of isolated molecules and that of a bulk system. DFT calculated absorption spectra represent quantitative estimates that can be correlated with additional information obtained from laboratory measurements. The DFT software GAUSSIAN was used for the calculations of excitation states presented here.

Paper Details

Date Published: 11 September 2018
PDF: 6 pages
Proc. SPIE 10734, Quantum Nanophotonics 2018, 107340G (11 September 2018); doi: 10.1117/12.2317764
Show Author Affiliations
L. Huang, U.S. Naval Research Lab. (United States)
S. G. Lambrakos, U.S. Naval Research Lab. (United States)
L. Massa, City Univ. of New York (United States)

Published in SPIE Proceedings Vol. 10734:
Quantum Nanophotonics 2018
Jennifer A. Dionne; Mark Lawrence; Matthew T. Sheldon, Editor(s)

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