Computational study toward understanding the photodissociation mechanism of sarin |
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| Authors: | Cai‐Xia Xu Guo‐Min Zuo Zhen‐Xing Cheng Juan Han |
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| Institution: | 1. The No.3 Department, Institute of Chemical Defence, P. O. Box 1048, Beijing 102205, People's Republic of China;2. Department of Chemistry, Beijing Normal University, Beijing 100875, People's Republic of China |
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| Abstract: | 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 |
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| Keywords: | potential energy surface sarin complete‐active‐space self‐consistent field intersystem crossing |
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