Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell π-conjugated systems
✍ Scribed by Champagne, Benoı^t; Botek, Edith; Nakano, Masayoshi; Nitta, Tomoshige; Yamaguchi, Kizashi
- Book ID
- 111679340
- Publisher
- American Institute of Physics
- Year
- 2005
- Tongue
- English
- Weight
- 376 KB
- Volume
- 122
- Category
- Article
- ISSN
- 0021-9606
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
The shell structure of a selected number of atoms is studied using the average local electrostatic potential function V(r)/p(r) and Gaussian type orbitals. In addition, the influence of electron correlation on this function is discussed: these effects are shown to be small and can be neglected in co