Vibrational overtone stretching transitions in trimethyl phosophate and triethyl phosophate

Michael W. P. Petryk

doi:10.1117/12.718374

30 April 2007 Vibrational overtone stretching transitions in trimethyl phosophate and triethyl phosophate

Michael W. P. Petryk

Proceedings Volume 6554, Chemical and Biological Sensing VIII; 65540D (2007) https://doi.org/10.1117/12.718374
Event: Defense and Security Symposium, 2007, Orlando, Florida, United States

Abstract

The CH stretching overtone transitions of chemical warfare agents are of interest in the area of threat detection, including standoff threat detection, as many of these transitions occur near regions where small, efficient diode lasers operate. Further, detectors which operate in the regions where CH overtone transitions occur (i.e., in the near infrared and visible regions) are usually much more sensitive than detectors which operate in the region where fundamental CH vibrational transitions occur (i.e., in the mid infrared). However, the interpretation of experimental overtone spectra is complex, and the computational simulation of overtone spectra is challenging. Presented herein are the simulated vapour phase CH overtone stretching transitions in the nerve agent simulants trimethyl phosophate and triethyl phosophate. Spectral regions are simulated using the harmonically coupled anharmonic oscillator (HCAO) model. Data for HCAO calculations are obtained from ab initio calculations, without recourse to experimental data.

Citation Download Citation

Michael W. P. Petryk "Vibrational overtone stretching transitions in trimethyl phosophate and triethyl phosophate", Proc. SPIE 6554, Chemical and Biological Sensing VIII, 65540D (30 April 2007); https://doi.org/10.1117/12.718374

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