Calculated infrared spectra of nerve agents and simulants

Adam J. Mott, Peter Rez

Research output: Contribution to journalArticlepeer-review

23 Scopus citations


Since organophosphorus nerve agents are among the most toxic known chemical warfare agents, it is desirable to have a way to distinguish between one and another. Infrared spectroscopy is a common tool for identifying molecules. Given the difficulty in handling these chemicals, calculated IR spectra can be useful. Calculated IR spectra are presented for G agents, V agents, and simulants. Quantum chemistry calculations were performed using the Gaussian 03 package at the B3LYP/6-31+G(d,p) level of theory. The most prominent IR lines are due to vibrations of POC and PO groups within the molecules. It should be possible to distinguish between the G-series and V-series agents using IR spectroscopy, but unique identification of individual chemical agents is unlikely.

Original languageEnglish (US)
Pages (from-to)256-260
Number of pages5
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
StatePublished - Jun 2012


  • Ab initio calculations
  • Infrared spectroscopy
  • Molecular vibrations
  • Organophosphorus nerve agents

ASJC Scopus subject areas

  • Analytical Chemistry
  • Atomic and Molecular Physics, and Optics
  • Instrumentation
  • Spectroscopy


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