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5. Role of water clusters in the reaction of the simplest Criegee intermediate CH2OO with water vapour

Role of water clusters in the reaction of the simplest Criegee intermediate CH2OO with water vapour

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：sprach

【摘 要】

：

A comprehensive theoretical study on the role of water clusters((H2O)n,n=3-5)in the reaction of CH2OO with water vapour is done at the CCSD(T)//M06-2X/6-311+G(2df,2p)level of theory.

【作 者】

：

Long Chen Yu Huang Junji Cao Wenliang Wang 

【机 构】

：

Key Lab of Aerosol Chemistry & Physics,Institute of Earth Environment,Chinese Academy of Sciences,Xi

【出 处】

：

第十三届全国量子化学会议

【发表日期】

：

2017年10期

【关键词】

：

CH2OO Water clusters Reaction mechanisms Rate coefficient Relative reaction rate 

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　　A comprehensive theoretical study on the role of water clusters((H2O)n,n=3-5)in the reaction of CH2OO with water vapour is done at the CCSD(T)//M06-2X/6-311+G(2df,2p)level of theory.

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