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Proceedings Paper

The noncontact detection of nerve agent simulants on U.S. military CARC
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Paper Abstract

The non-contact detection of chemical warfare agent simulants is achieved in the condensed phase using polarization modulation infrared reflection-absorption spectroscopy (PMIRRAS). The G-series nerve agent simulants, trimethyl phosphate (TMP) and triethyl phosphate (TEP), are detected on US military chemical agent resistant coating (CARC) using PMIRRAS. Optimal detector angles for PMIRRAS are determined, as are absorption features which can be used to distinguish between the spectral contributions of the substrate (CARC) and the analyte (TMP or TEP). Ab initio calculations carried out at the B3LYP / 6-31G(d,p) level of theory and basis set are used to predict the most stable simulant conformations, and their harmonic (unscaled) vibrational frequencies. Ab initio vibrational frequency data is used to explain the existence of both upward-oriented and downward-oriented PMIRRAS absorption features in terms of molecular orientation at a surface and the orientation of the dipole derivative vector of a given vibrational mode.

Paper Details

Date Published: 8 May 2009
PDF: 13 pages
Proc. SPIE 7304, Chemical, Biological, Radiological, Nuclear, and Explosives (CBRNE) Sensing X, 73040M (8 May 2009); doi: 10.1117/12.817914
Show Author Affiliations
Michael W. P. Petryk, Defence Research and Development Canada, Suffield (Canada)

Published in SPIE Proceedings Vol. 7304:
Chemical, Biological, Radiological, Nuclear, and Explosives (CBRNE) Sensing X
Augustus W. Fountain; Patrick J. Gardner, Editor(s)

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