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Ab Initio Molecular Orbital Study of the Unified Mechanism and Pathways for Gas−Carbon Reactions †

✍ Scribed by Chen, Ning; Yang, Ralph T.


Book ID
121856132
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
265 KB
Volume
102
Category
Article
ISSN
1089-5639

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📜 SIMILAR VOLUMES


Ab initio molecular orbital study of the
✍ Frances H. Yang; Ralph T. Yang 📂 Article 📅 2003 🏛 Elsevier Science 🌐 English ⚖ 264 KB

Ab initio molecular orbital calculations were performed on the possible pathways of the carbon-catalyzed oxidation of SO by O / H O to form sulfuric acid. Both zigzag and armchair edge sites of graphite, with and without surface oxide, were 2 2 2 considered as the possible active sites. For the site

Reactions between protonated and neutral
✍ Guy Bouchoux; Nadège Choret 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 230 KB 👁 2 views

Ab initio molecular orbital calculations at the MP2/6-31G\*//MP2/6-31G\* + ZPE level have been performed in order to explore the reaction between CH 3 OH 2 + and CH 3 OH. The detailed mechanism of proton transfer, CH 3 OH 2 + + CH 3 OH ® CH 3 OH + CH 3 OH 2 + , and of cationic nucleophilic substitut