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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...
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