Computational study toward understanding the photodissociation mechanism of sarin.

The potential energy surface for sarin (C4H10FO2P) dissociation into (CH3)2CHO+PO(F)(CH3), CH3+(CH3)2CHOPO(F), and F+(CH3)2CHOPO(CH3) in the T1 and S1 states were investigated at the complete-active-space self-consistent field (CASSCF) with the 6-31G** and aug-cc-PVDZ basis sets. The different reaction pathways are characterized on the basis of the computed potential energy surface and surface crossing point, the time-dependent density functional theory (TD-DFT) was used to calculate the vertical energies based on the CAS(8,7)/6-31G** optimized excited structures, which may provide some new insights into the mechanism of the ultraviolet photo-degradation of sarin molecules. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 [ABSTRACT FROM AUTHOR]