An Evaluation of the Spectral Properties of Nerve Agents for Laser Ionization Mass Spectrometry
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- IMASAKA Tomoko
- Laboratory of Chemistry, Graduate School of Design, Kyushu University
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- IMASAKA Totaro
- Department of Applied Chemistry, Graduate School of Engineering, Kyushu University Division of Optoelectronics and Photonics, Center for Future Chemistry, Kyushu University
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説明
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
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- Analytical Sciences
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Analytical Sciences 30 (12), 1113-1120, 2014
社団法人 日本分析化学会
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詳細情報 詳細情報について
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- CRID
- 1390282679236112768
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- NII論文ID
- 130004704347
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- NII書誌ID
- AA10500785
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- ISSN
- 13482246
- 09106340
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- HANDLE
- 2324/7170841
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- NDL書誌ID
- 025976258
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- PubMed
- 25492459
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- Web Site
- http://id.ndl.go.jp/bib/025976258
- https://ndlsearch.ndl.go.jp/books/R000000004-I025976258
- https://link.springer.com/content/pdf/10.2116/analsci.30.1113.pdf
- https://link.springer.com/article/10.2116/analsci.30.1113/fulltext.html
- https://www.jstage.jst.go.jp/article/analsci/30/12/30_1113/_pdf
- https://search.jamas.or.jp/link/ui/2015261193
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- 本文言語コード
- en
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