Analytical Sciences
Online ISSN : 1348-2246
Print ISSN : 0910-6340
ISSN-L : 0910-6340
Original Papers
An Evaluation of the Spectral Properties of Nerve Agents for Laser Ionization Mass Spectrometry
Tomoko IMASAKATotaro IMASAKA
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Supplementary material

2014 Volume 30 Issue 12 Pages 1113-1120

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Abstract
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.
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© 2014 by The Japan Society for Analytical Chemistry
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