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(
Potential energy surfaces for the insertion of Os+ into H2
β Scribed by Dingguo Dai; K. Balasubramanian
- Book ID
- 107735016
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 500 KB
- Volume
- 185
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
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
u= I,2 and 3) reported by Neumark et al. (
Preliminary results of ab initio unrcstiictcd Hnrtree-Fock calculations for the potential enerfiy surfact for the reaction N' + Hz + Nil+ + H ae reported. For the collinear approach of Nf to Hz, the 3 - x surface has no activation barrier and has a shallow well (n. 1 eV). For perpendicular approach