Theoretical studies on the reactions of formaldehyde with OH and OH−
作者： Yuchao Zhao , Bingxing Wang , Haiyang Li , Li Wang
DOI: 10.1016/J.THEOCHEM.2007.05.018
关键词:
摘要: The titled reactions are theoretically studied at NIP4 (SDTQ) level with 6-311 ++G(3df,3pd) basis set. All the possible reaction channels considered for first time. most favorable path in H2CO + OH is channel of producing H2O, which exo-thermic by -32.02 kcal/mol, well agreement reported experimental result. For OH-, H-2 molecule formation through several paths. systems proposed H atom and hydrogen symmetric transition also evaluated higher theory than literatures. (c) 2007 Elsevier B.V. rights reserved.
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sci-hub.se 参考文章(35)
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