An ab initio molecular orbital study on the gas-phase rapid reaction of the silicon cation Si+ with ammonia
โ Scribed by Song Ye; Shushan Dai
- Book ID
- 113257173
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 556 KB
- Volume
- 236
- Category
- Article
- ISSN
- 0166-1280
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๐ SIMILAR VOLUMES
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
Ab ioitio SCF MO ulculahons have been performed,for the reactants, products and reaction complex in the title rewtion. The infiuence of diffke and polarization basis functions in determining the presence of a reaction barrier was investigated. No barrier to the fonvard or reverse reactions was found