title: An evaluation of the spectral properties of nerve agents for laser ionization mass spectrometry.
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.
authors.affiliation: Laboratory of Chemistry, Graduate School of Design, Kyushu University.
authors.forename: Tomoko
authors.initials: T
authors.lastname: Imasaka
authors.forename: Totaro
authors.initials: T
authors.lastname: Imasaka