引用本文:
李来才, 周红平, 田安民. F原子与臭氧反应机理的量子化学研究[J]. 物理化学学报,
2002, 18(01): 59-61.
doi:
10.3866/PKU.WHXB20020113
Citation: Li Lai-Cai, Zhou Hong-Ping, Tian An-Min. Quantum Chemical Study on the Reaction Mechanism of Ozone with Fluorine Atoms[J]. Acta Physico-Chimica Sinica, 2002, 18(01): 59-61. doi: 10.3866/PKU.WHXB20020113
Citation: Li Lai-Cai, Zhou Hong-Ping, Tian An-Min. Quantum Chemical Study on the Reaction Mechanism of Ozone with Fluorine Atoms[J]. Acta Physico-Chimica Sinica, 2002, 18(01): 59-61. doi: 10.3866/PKU.WHXB20020113
F原子与臭氧反应机理的量子化学研究
摘要:
用量子化学从头计算UMP2方法，在UPM2/6311＋G水平上，研究F 原子与臭氧反应机理，优化了反应物、产物、中间体和过渡态的几何构型，在UQCISD（T）/6311＋G水平上计算能量，同时进行零点能校正.研究结果表明， F原子与臭氧之间有很强的反应活性.
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关键词:
- 臭氧;过渡态;从头计算方法
English
Quantum Chemical Study on the Reaction Mechanism of Ozone with Fluorine Atoms
Abstract:
Ab initio calculations of the potential energy surface for the F＋O3 reaction have been performed using the UMP2 methods. The geometry optimizations of the reactants, products, intermediates and transition states were made at the UMP2/6311＋G level. Finally, the reaction potential barriers were calculated more accurately at the UQCISD(T)/6311＋G level. The zeropoint energies are also corrected. The results show that the fluorine atom trends intensively to react with the ozone.
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Key words:
- Ozone;Transition states;Ab initio
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