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

DOI HANDLE PDF Web Site Web Site ほか2件をすべて表示 一部だけ表示 被引用文献2件 参考文献31件 オープンアクセス
  • 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

この論文をさがす

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.

収録刊行物

  • Analytical Sciences

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

    社団法人 日本分析化学会

被引用文献 (2)*注記

もっと見る

参考文献 (31)*注記

もっと見る

関連プロジェクト

もっと見る

キーワード

詳細情報 詳細情報について

問題の指摘

ページトップへ