Resonances in atomic and molecular systems: Some simple approaches
β Scribed by R. Lefebvre
- Book ID
- 119117163
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 525 KB
- Volume
- 166
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The MNDO Hamiltonian as incorporated within MOPAC has been utilized to predict dynamics for some simple reactions. In one option, the intrinsic reaction coordinate has been followed along the path of steepest descent from the transition state backward to reactants and forward to products. In a secon
## Abstract The coupledβcluster variationalβlike direct approach to the calculation of ionization and electron attachment energies and of excitation energies is applied to several Οβelectron model systems, using the PPP Hamiltonian with various parametrizations. A simple approximation, which repres
A previously developed method for calculating atomic charge in neutral molecules is modified so as to account for charged molecular species. The method is based on the orbital electronegativity (EN) concept and utilizes an EN equalization principal. Since only one linear equation is required per bon