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A computational study of the radical–radical reaction of O(3P)

✍ Scribed by Se-Hee Jung; Yong-Pal Park; Kyoo-Weon Kang; Min-Jin Park; Jong-Ho Choi


Book ID
105886646
Publisher
Springer
Year
2011
Tongue
English
Weight
769 KB
Volume
129
Category
Article
ISSN
1432-2234

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A computational study of the reaction of
✍ Richard D. Gilliom 📂 Article 📅 1984 🏛 John Wiley and Sons 🌐 English ⚖ 372 KB 👁 1 views

The activation energy and optimized transition-state geometry for the abstraction of a hydrogen atom from methane by methyl radical have been calculated by the semiempirical methods MIND0/3 and MNDo. These results are compared with other semiempirical and ab initio results. The MINDO/3 method, based