The n → π* Electronic Transition in Microsolvated Formaldehyde. A Coupled Cluster and Combined Coupled Cluster/Molecular Mechanics Study †
✍ Scribed by Kongsted, Jacob; Osted, Anders; Pedersen, Thomas Bondo; Mikkelsen, Kurt V.; Christiansen, Ove
- Book ID
- 127046211
- Publisher
- American Chemical Society
- Year
- 2004
- Tongue
- English
- Weight
- 117 KB
- Volume
- 108
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract The coupled‐cluster variational‐like direct approach to the calculation of ionization and electron attachment energies and of excitation energies is applied to several π‐electron model systems, using the PPP Hamiltonian with various parametrizations. A simple approximation, which repres
## Abstract The dissociation energy, equilibrium internuclear distance, and spectroscopic constants for the ^1^Σ ground state of the Yb~2~ molecule are calculated. The relativistic effects are introduced through generalized relativistic effective core potentials with very high precision. The scalar