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Quantum Mechanical Rate Constants for H + O 2 ↔ O + OH and H + O 2 → HO 2 Reactions †

✍ Scribed by Lin, Shi Ying; Rackham, Edward J.; Guo, Hua

Book ID
118196009
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
134 KB
Volume
110
Category
Article
ISSN
1089-5639

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## Abstract The kinetics of the hydrogen abstraction from H~2~O~2~ by ^•^OH has been modeled with MP2/6‐31G\*//MP2/6‐31G\*, MP2‐SAC//MP2/6‐31G\*, MP2/6‐31+G\*\*//MP2/6‐31+G\*\*, MP2‐SAC// MP2/6‐31+G\*\*, MP4(SDTQ)/6‐311G\*\*//MP2/6‐31G\*, CCSD(T)/6‐31G\*//CCSD(T)/6‐31G\*, CCSD(T)/6‐31G\*\*//CCSD(T)