The determination of minima and saddle points on the potential energy surfaces of the hydrogen bonded species 02-HF and 0,-H20 is performed with unrestricted Hartree-Fock calculations. Geometries, electron density distributions, and relative energies for every stationary point are reported. Only one
✦ LIBER ✦
Ultracold O2 + O2 collisions in a magnetic field: On the role of the potential energy surface
✍ Scribed by Pérez-Ríos, Jesús; Campos-Martínez, José; Hernández, Marta I.
- Book ID
- 118030282
- Publisher
- American Institute of Physics
- Year
- 2011
- Tongue
- English
- Weight
- 684 KB
- Volume
- 134
- Category
- Article
- ISSN
- 0021-9606
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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