An Evaluation of the Spectral Properties of Nerve Agents for Laser Ionization Mass Spectrometry

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  • IMASAKA Tomoko
    Laboratory of Chemistry, Graduate School of Design, Kyushu University
  • IMASAKA Totaro
    Department of Applied Chemistry, Graduate School of Engineering, Kyushu University Division of Optoelectronics and Photonics, Center for Future Chemistry, Kyushu University

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Description

Excitation energies, oscillator strengths, and vacuum-ultraviolet/deep-ultraviolet absorption spectra were calculated for nerve agents, such as sarin, soman, VX, tabun, mustard gas, and analogs. We used time-dependent density functional theory (TD-DFT) methods that included B3LYP combined with basis sets of cc-pVDZ and cc-pVTZ, and ωB97XD with cc-pVTZ. The vertical ionization energies were also calculated for these compounds, in order to collect additional information relative to the optimal pathways for multiphoton ionization in mass spectrometry.

Journal

  • Analytical Sciences

    Analytical Sciences 30 (12), 1113-1120, 2014

    The Japan Society for Analytical Chemistry

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