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
A DFT-based potential energy surface for the H cluster
✍ Scribed by Patricia Barragán; Rita Prosmiti
- Book ID
- 112185629
- Publisher
- John Wiley and Sons
- Year
- 2012
- Tongue
- English
- Weight
- 355 KB
- Volume
- 113
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
A potential energy surface for \(\mathrm{H}_{3}^{+}\)is determined by adjusting 11 parameters from the ab initio surface of Lie and Frye ( \(J\). Chem. Phys. 96, 6784-6790, 1992) to a data set \(243 \mathrm{H}_{3}^{+}\)energy levels covering vibrational levels up to \(3 v_{2}\) and rotational levels
An ab initio MP4 study has been made of the potential energy surface of the H + OCS reaction. Minima and saddle points leading to formation of OH +CS or SH + CO were found. Stationary points were located using the 6-31 G# basis set at the ROHF and UMP2 levels of theory, with energy refinements at th
u= I,2 and 3) reported by Neumark et al. (