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

Tomoko Imasaka, Totaro Imasaka

研究成果: Contribution to journalArticle査読

2 被引用数 (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.

本文言語英語
ページ(範囲)1113-1120
ページ数8
ジャーナルanalytical sciences
30
12
DOI
出版ステータス出版済み - 2014

All Science Journal Classification (ASJC) codes

  • 分析化学

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