Analytical Sciences

Abstract − Analytical Sciences, 30(12), 1113 (2014).

An Evaluation of the Spectral Properties of Nerve Agents for Laser Ionization Mass Spectrometry
Tomoko IMASAKA* and Totaro IMASAKA**,***
*Laboratory of Chemistry, Graduate School of Design, Kyushu University, 4-9-1 Shiobaru, Minami, Fukuoka 815-8540, Japan
**Department of Applied Chemistry, Graduate School of Engineering, Kyushu University, 744 Motooka, Nishi, Fukuoka 819-0395, Japan
***Division of Optoelectronics and Photonics, Center for Future Chemistry, Kyushu University, 744 Motooka, Nishi, Fukuoka 819-0395, Japan
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.