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Methodological Aspects of the Solvation Models Based on Continuous Solvent Distributions

Jacopo Tomasi ; Dipartimcnto di Chimica c Chimica Industrialc, Via Risorgimento 35, 1-56126 Pisa, Italy
Rosanna Bonaccorsi ; Istituto di Chimica Quantistica cd Encrgetica Molecolare CNR, Via Risorgimento 35, 1-56126 Pisa, Italy

Puni tekst: engleski pdf 9.131 Kb

str. 29-54

preuzimanja: 246



Some general aspects of the solvation models based on an effective Hamiltonian and a continuous solvent distribution are presented and discussed. The emphasis is placed on the versatility of the approach. The computational procedures may range from very sophisticated quantum-mechanical formulations to simple classical expressions based on the use of rigid atomic charges. The model may be applied to the study of very different phenomena, by introducing minor changes in it The necessity of complementing this approach with others of a different nature, to get an efficient progress in our understanding of the chemical behaviour of systems in solution, is also stressed.
Examples are drawn by applications of our model, but the discussion is valid also for other computational models.

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