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5. The Non-IRC Mechanism of OH Anion Reaction with CH3OOH Revealed by Direct Dynamics Simulations

The Non-IRC Mechanism of OH Anion Reaction with CH3OOH Revealed by Direct Dynamics Simulations

来源 :2016年理论与高性能计算化学国际会议(International Conference on Theoretical | 被引量 : 0次 | 上传用户：yuchenyk

【摘 要】

：

　　Organic peroxides are temporary reservoirs for oxidizing radicals and are involved in the formation of acid rain,so it is important to remove them in the at

【作 者】

：

Li Yang Jiaxu Zhang 

【机 构】

：

HarbinInstituteofTechnology,Harbin,150001

【出 处】

：

2016年理论与高性能计算化学国际会议(International Conference on Theoretical

【发表日期】

：

2016年1期

【关键词】

：

Direct dynamics simulation non-IRC peroxides elimination 

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论文部分内容阅读

　　Organic peroxides are temporary reservoirs for oxidizing radicals and are involved in the formation of acid rain,so it is important to remove them in the atmosphere.The elimination reaction of CH3OOH with hydroxide anion has been investigated by direct dynamics simulations at PBE0/6-31++G** level of theory.

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