引用本文:
Hai Tao YU, Yu Juan CHI, Hong Gang FU, Xu Ri HUANG, Ze Sheng LI, Jia Zhong SUN. Two Lower-barrier Channels in the Reaction of HF with HOBO[J]. Chinese Chemical Letters,
2003, 14(1): 76-78.
Citation: Hai Tao YU, Yu Juan CHI, Hong Gang FU, Xu Ri HUANG, Ze Sheng LI, Jia Zhong SUN. Two Lower-barrier Channels in the Reaction of HF with HOBO[J]. Chinese Chemical Letters, 2003, 14(1): 76-78.
Citation: Hai Tao YU, Yu Juan CHI, Hong Gang FU, Xu Ri HUANG, Ze Sheng LI, Jia Zhong SUN. Two Lower-barrier Channels in the Reaction of HF with HOBO[J]. Chinese Chemical Letters, 2003, 14(1): 76-78.
Two Lower-barrier Channels in the Reaction of HF with HOBO
摘要:
Two possible lower barrier reaction pathways in the reaction HF+HOBO→H2O+FBO are predicated by means of MP2 and CCSD(T) (single-point) methods. In the two channels, two stable intermediates are loeated and thus,they are multi-step channels,which are more favorable in energy than direct single-step reaction pathway predicated by previous theoretical study. Therefore,the two pathways should be main reaction channels in experiments.
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关键词:
- ab initio
- / reaction channel
- / HOBO
- / FBO
English
Two Lower-barrier Channels in the Reaction of HF with HOBO
Abstract:
Two possible lower barrier reaction pathways in the reaction HF+HOBO→H2O+FBO are predicated by means of MP2 and CCSD(T) (single-point) methods. In the two channels, two stable intermediates are loeated and thus,they are multi-step channels,which are more favorable in energy than direct single-step reaction pathway predicated by previous theoretical study. Therefore,the two pathways should be main reaction channels in experiments.
-
Key words:
- ab initio
- / reaction channel
- / HOBO
- / FBO
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