Tomasi

Miertus S, Scrocco E and Tomasi J 1981 Electrostatic interactions of a solute with a continuum. A direct utilization of ab initio molecular potentials for the provision of solvent effects Ohem. Rhys. 55 117-25... 

The constants K depend upon the volume of the solvent molecule (assumed to be spherica in slrape) and the number density of the solvent. ai2 is the average of the diameters of solvent molecule and a spherical solute molecule. This equation may be applied to solute of a more general shape by calculating the contribution of each atom and then scaling thi by the fraction of fhat atom s surface that is actually exposed to the solvent. The dispersioi contribution to the solvation free energy can be modelled as a continuous distributioi function that is integrated over the cavity surface [Floris and Tomasi 1989]. 

Paschual-Ahuir J L, E Silla, J Tomasi and R Bonaccorsi 1987. Electrostatic Interaction of a Solute with a Continuum. Improved Description of the Cavity and of the Surface Cavity Bound Charge Distribution. Journal of Computational Chemistry 8 778-787. 

The most popular of the SCRF methods is the polarized continuum method (PCM) developed by Tomasi and coworkers. This technique uses a numerical integration over the solute charge density. There are several variations, each of which uses a nonspherical cavity. The generally good results and ability to describe the arbitrary solute make this a widely used method. Flowever, it is sensitive to the choice of a basis set. Some software implementations of this method may fail for more complex molecules. 

Tomasi s Polarized Continuum Model (PCM) defines the cavity as the union of a series of interlocking atomic spheres. The effect of polarization of the solvent continuum is represented numerically it is computed by numerical integration rather... 

S. Miertus and J. Tomasi, Approximate Evaluations of the Electrostatic Free Energy and Internal Energy Changes in Solution Processes, Chem. Phys. 65, 239 (1982). 

S. Miertus, E. Scrocco and J. Tomasi, Electrostatic Interaction of a Solute with a Continuum. A Direct Utilization of ab initio Molecular Potentials for the Prevision of Solvent Effects, Chetn. Phys. 55,117 (1981). 

In their classic review on Continuous Distributions of the Solvent , Tomasi and Persico (1994) identify four groups of approaches to dealing with the solvent. First, there are methods based on the elaboration of physical functions this includes approaches based on the virial equation of state and methods based on perturbation theory with particularly simple reference systems. For many years... 

Over the years, many workers have addressed the problem of choice of cavity and the reaction field. Tomasi s polarized continuum model (PCM) defines the cavity as a series of interlocking spheres. The isodensity PCM (IPCM) defines the cavity as an isodensity surface of the molecule. This isodensity surface is determined iteratively. The self-consistent isodensity polarized continuum model (SQ-PCM) gives a further refinement in that it allows for a full coupling between the cavity shape and the electron density. 

Scrocco, E. tmd Tomasi, J. (1987) in Topics in Current Chemistry 42, New Concepts II, Springer-Verlag, Berlin. 

Artaud, L Tomasi, L Martin, G. Petre, D. Mansuy, D. Tetrahedron Lett., 1995, 36, 869 SECTION 201 ALKENES FROM AMIDES Related Methods ... 

Tomasi I, I Artaud, Y Bertheau, D Mansuy (1995) Metabolism of polychlorinated phenols by Pseudomonas cepacia ACllOO determination of the first two steps and specific inhibitory effect of methimazole. J Bacterial 111 307-311. 

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