Potential energy surface for F2O
β Scribed by Timo Saarinen; Esa Kauppi; Lauri Halonen
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 434 KB
- Volume
- 142
- Category
- Article
- ISSN
- 0022-2852
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
u= I,2 and 3) reported by Neumark et al. (
At the correlation-consistent polarized-valence quadruple-zeta complete active space self-consistent field second-order configuration interaction level of ab initio theory (cc-pVQZ CASSCF-SOCI), we calculated 129 points on the ground electronic state potential energy surface of the water dication H(
Complete active space SCF/intemally contracted configuration interaction calculations using large atomic natural orbital basis sets are reported for CHS + Oz. Two potential energy surfaces are found to be important in the CH, + O2 reaction. In C. symmetry, the lower zA" surface correlates with CHs +
The reaction of 'bare' Al+ with water has been examined by ab initio MP2 and QCISD (T ) methods. The Al( Hz0 ) + adduct is found to correspond to the global minimum with a bond dissociation energy of BDE = 28.8 kcal/mol. The inserted HAlOH+ isomer is less stable by 8.6 kcal/mol. Both isomers are sep