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Ab initio and DFT Study of the Molecular Mechanisms of SO3 and SOCl2 Reactions with Water in the Gas Phase.

โœ Scribed by Stanislav K. Ignatov; Petr G. Sennikov; Alexey G. Razuvaev; Otto Schrems


Publisher
John Wiley and Sons
Year
2004
Weight
54 KB
Volume
35
Category
Article
ISSN
0931-7597

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Reactions between protonated and neutral
โœ Guy Bouchoux; Nadรจge Choret ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 230 KB ๐Ÿ‘ 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 ยฎ CH 3 OH + CH 3 OH 2 + , and of cationic nucleophilic substitut