TY - JOUR
T1 - An evaluation of the spectral properties of nerve agents for laser ionization mass spectrometry
AU - Imasaka, Tomoko
AU - Imasaka, Totaro
N1 - Publisher Copyright:
© The Japan Society for Analytical Chemistry.
PY - 2014
Y1 - 2014
N2 - 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.
AB - 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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U2 - 10.2116/analsci.30.1113
DO - 10.2116/analsci.30.1113
M3 - Article
AN - SCOPUS:84924226274
SN - 0910-6340
VL - 30
SP - 1113
EP - 1120
JO - analytical sciences
JF - analytical sciences
IS - 12
ER -