I want to study computationally the mechanism of a reaction for which the ionizing power of the solvent plays a crucial role for the selectivity.
Hello Maria
Please take some time to read the following review:
J. Tomasi, B. Mennucci, and R. Cammi, “Quantum mechanical continuum solvation models,” Chem. Rev., 105 (2005) 2999-3093. DOI: 10.1021/cr9904009
It will help answer some your queries related to solvation in QM calculations
Pansy
Thanks a lot Pansy!
if do you mean mathematical model, this must be from parameters causes this solvent in light Gaussian distribution
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