Calculation of vibrational and electronic excited state absorption spectra of arsenic-water complexes using density functional theory

L. Huang; S. G. Lambrakos; A. Shabaev; L. Massa

doi:10.1117/12.2222592

17 May 2016 Calculation of vibrational and electronic excited state absorption spectra of arsenic-water complexes using density functional theory

L. Huang, S. G. Lambrakos, A. Shabaev, L. Massa

Author Affiliations +

Proceedings Volume 9840, Algorithms and Technologies for Multispectral, Hyperspectral, and Ultraspectral Imagery XXII; 98401E (2016) https://doi.org/10.1117/12.2222592
Event: SPIE Defense + Security, 2016, Baltimore, MD, United States

Abstract

Calculations are presented of vibrational and electronic excited-state absorption spectra for As-H₂O complexes using density function theory (DFT) and time-dependent density functional theory (TD-DFT). 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-visible ranges. The absorption spectrum corresponding to excitation states of As-H₂O complexes consisting of relatively small numbers of water molecules should be associated with response features that are intermediate between that of isolated molecules and that of a bulk system. DFT and 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 excitation states presented here.

Citation Download Citation

L. Huang, S. G. Lambrakos, A. Shabaev, and L. Massa "Calculation of vibrational and electronic excited state absorption spectra of arsenic-water complexes using density functional theory", Proc. SPIE 9840, Algorithms and Technologies for Multispectral, Hyperspectral, and Ultraspectral Imagery XXII, 98401E (17 May 2016); https://doi.org/10.1117/12.2222592

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