Creator |
|
|
Language |
|
Publisher |
|
|
|
Date |
|
Source Title |
|
Vol |
|
First Page |
|
Last Page |
|
Publication Type |
|
Access Rights |
|
Rights |
|
Related DOI |
|
Related URI |
|
Related HDL |
|
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 us...ed 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.show more
|