25 October 2006 Vibrational overtone stretching transitions in sarin
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The CH stretching overtone transitions of the nerve agent sarin (O-isopropyl methylphosphonofluoridate) are of interest to the standoff detection of chemical warfare agents, as many of these transitions occur near regions where small, efficient, portable diode lasers (originally developed for use in the telecommunications industry) operate. However, the interpretation of experimental vibrational overtone spectra is often difficult, and the computational simulation of overtone transitions in a molecule is challenging. Presented herein are the simulated CH overtone stretching transitions in sarin. Spectral regions are simulated from overtone transition energies and intensities, both of which are calculated within the harmonically coupled anharmonic oscillator (HCAO) model. Data for HCAO calculations are obtained from ab initio calculations, without any recourse to experimental data.
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Michael W. P. Petryk, "Vibrational overtone stretching transitions in sarin", Proc. SPIE 6378, Chemical and Biological Sensors for Industrial and Environmental Monitoring II, 637818 (25 October 2006); doi: 10.1117/12.685015; https://doi.org/10.1117/12.685015

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