Ab initio potential energy surfaces and nonadiabatic couplings involved in Be4++H2 electron rearrangement
✍ Scribed by Errea, L. F.; Gorfinkiel, J. D.; Kryachko, E. S.; Macı́as, A.; Méndez, L.; Riera, A.
- Book ID
- 115439338
- Publisher
- American Institute of Physics
- Year
- 1997
- Tongue
- English
- Weight
- 593 KB
- Volume
- 106
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.473033
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Using MCSF and CIPSI3 methods the shape of the potential energy surface (PES ) for the title reaction has been computed for the 'A' and 'A" states, locating the stationary points on each surface. The results from these two methods show that the wavefunction for all the stationary points has a strong
Vinyloxyboranes, CH2=CH-O-BR2, are shown by ab initio molecular orbital theory to be more stable than the isomeric p-aldoboranes, R2B-CH2-CH=O, by ca. 19 kcal/mol. The MP2/6-31G\*/6-31G\* + ZPE barrier for the [1,3] boron shift is only 10.9 kcal/mol (R = Me) relative to the aldoborane. Other C,H,BO