Ionization Potentials of Chemical Warfare Agents and Related Compounds Determined with Density Functional Theory

摘要

Photoionization detectors (PID) offer an opportunity for the rapid detection of chemical warfare (CW) agents at contaminated sites. Reported herein are theoretical ionization potentials for CW agents and their related compounds calculated using density functional theory at the B3LYP/6-311+G(2d,p) level of theory. Single point energy calculations on 13 compounds with empirical data give an average difference of 0.14 eV. These calculated ionization potentials can he used to help design a multibulb PID to detect CW agents and differentiate between CW agents and other compounds at a contaminated site.