An evaluation of the spectral properties of nerve agents for laser ionization mass spectrometry

Tomoko Imasaka, Totaro Imasaka

研究成果: ジャーナルへの寄稿記事

2 引用 (Scopus)

抄録

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.

元の言語英語
ページ(範囲)1113-1120
ページ数8
ジャーナルanalytical sciences
30
発行部数12
DOI
出版物ステータス出版済み - 1 1 2014

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Sarin
Mustard Gas
Soman
Ionization potential
Excitation energy
Ionization
Density functional theory
Mass spectrometry
Absorption spectra
Vacuum
Lasers
VX
tabun
Nerve Agents

All Science Journal Classification (ASJC) codes

  • Analytical Chemistry

これを引用

An evaluation of the spectral properties of nerve agents for laser ionization mass spectrometry. / Imasaka, Tomoko; Imasaka, Totaro.

:: analytical sciences, 巻 30, 番号 12, 01.01.2014, p. 1113-1120.

研究成果: ジャーナルへの寄稿記事

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