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

• 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

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.

Journal

• Analytical Sciences

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

  The Japan Society for Analytical Chemistry

Keywords

• Multiphoton ionization mass spectrometry
• ionization energy
• absorption spectrum
• nerve agent
• density functional theory

Details

• CRID: 1390282679236112768
• NII Article ID: 130004704347
• NII Book ID: AA10500785
• DOI: 10.2116/analsci.30.1113
• ISSN: 13482246
• ISSN: 09106340
• HANDLE: 2324/7170841
• NDL BIB ID: 025976258
• PubMed: 25492459
• Web Site: http://id.ndl.go.jp/bib/025976258
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I025976258
• Web Site: https://link.springer.com/content/pdf/10.2116/analsci.30.1113.pdf
• Web Site: https://link.springer.com/article/10.2116/analsci.30.1113/fulltext.html
• Web Site: https://www.jstage.jst.go.jp/article/analsci/30/12/30_1113/_pdf
• Web Site: https://search.jamas.or.jp/link/ui/2015261193
• Text Lang: en
• Data Source:
  • JaLC
  • IRDB
  • NDL
  • Crossref
  • PubMed
  • CiNii Articles
  • KAKEN
• Abstract License Flag: Disallowed