Theoretical study of the H5+system
β Scribed by Reinhart Ahlrichs
- Publisher
- Springer
- Year
- 1975
- Tongue
- English
- Weight
- 658 KB
- Volume
- 39
- Category
- Article
- ISSN
- 1432-2234
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## Abstract The reaction of H radical with C~2~H~5~CN has been studied using various quantum chemistry methods. The geometries were optimized at the B3LYP/6β311+G(d,p) and B3LYP/6β311++G(2d,2p) levels. The singleβpoint energies were calculated using G3 and BMCβCCSD methods based on B3LYP/6β311++G(2
Density functional theory (B3LYP/6-31G\*) has been used to study the mechanism of deuterium/hydrogen exchange which is known to occur from mass spectrometric studies of D 2 plus FeC 5 H 6 Ο© . The computational results are in accord with the currently accepted mechanism. There is a fast equilibrium b