The hybrid density functional theory (DFT) has been applied to model the proton transfer reaction between methane and methyl radicals. The obtained results were compared with the ROHF and MP2 ab initio calculations and the experimental results. Several basis sets from 6-31G(d) to 6-311 + + G(3df, 3p
β¦ LIBER β¦
Investigations of Double Proton Transfer Behavior between Glycinamide and Formamide Using Density Functional Theory
β Scribed by Li, Ping; Bu, Yuxiang
- Book ID
- 126184156
- Publisher
- American Chemical Society
- Year
- 2004
- Tongue
- English
- Weight
- 292 KB
- Volume
- 108
- Category
- Article
- ISSN
- 1089-5639
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