Solvent Effects on the Electronic Spectra: An Extension of the Polarizable Continuum Model to the ZINDO Method
β Scribed by Caricato, Marco; Mennucci, Benedetta; Tomasi, Jacopo
- Book ID
- 120211618
- Publisher
- American Chemical Society
- Year
- 2004
- Tongue
- English
- Weight
- 100 KB
- Volume
- 108
- Category
- Article
- ISSN
- 1089-5639
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π SIMILAR VOLUMES
The effect of solvent on the barrier to mlemal rotation of formamide has been studied using an ab inr110 4.31G method coupled with a polarizable Continuum model. The trend of inc~easmg rotatron barrier with mneasing solvent dielectric canstant is reproduced. Co~ofmational free energies were calculat
The solvent shifts of the spin-spin coupling constants of acetylene were calculated using the polarizable continuum model (PCM) for solvents ranging in polarity from cyclohexane to water, using both density functional theory (DFT) and the complete active space self-consistent field (CASSCF) method.
A summary of the outstanding characteristics of the polarizable Ε½ . continuum model PCM , compared with other effective Hamiltonian methods to treat chemical problems in solution, is accompanied with a more detailed exposition of the computational features recently introduced for the calculation of