Application of an economical method for the calculation of molecular correlation energies to the study of a potential energy surface: The HO2radical dissociation process
โ Scribed by Jean -Yves Metz; Jacques Lievin
- Publisher
- Springer
- Year
- 1983
- Tongue
- English
- Weight
- 625 KB
- Volume
- 62
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Unimolecular dissociations of CFaH into (1) CF2(1AI ) + HF, (2) CF 3 + H and (3) CF2H + F were studied by means of RRKM and PST calculations on an ab initio potential energy surface. Activation energies for the three channels (1), ( 2) and (3) are 73.95, 108.20 and 130.02 kcal/mol at G2 level, respe
Many-body perturbation theory and coupled-cluster calculations for the energy and dipole moment of Hz0 are performed using different techniques to reduce the virtual space. The optimized virtual orbital space (OVOS) method is compared with frozen natural orbitals (FNO), defined from a relaxed densit
Ab initio configuration interaction calculations with full geometric optimization have been carried out for the electronic states of NCNO which dissociate to the ground states of CN and NO. Relative to the dissociation limit, barriers to dissociation of 2 I34 and 6986 cm-' are found for the 2 'A" an