Isodensity polarized continuum model

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. 

Fock energies for the quantum Onsager, polarized continuum and isodensity polarized continuum models, respectively. The following energy differences are also given in Table 3... 

For the Isodensity Polarized Continuum Model, the variation of the dipole moment, shows little correlation with as can be seen from... 

For reactions in solution, one may implement explicit or implicit hydration schemes. In explicit hydration, water molecules are included in the system. These additional water molecules have a significant effect on the reaction coordinates of a reaction (e g., Felipe et al. 2001). Implicit hydration schemes, or dielectric continuum solvation models (see Cramer and Truhlar 1994), refer to one of several available methods. One may choose between an Onsager-type model (Wong et al. 1991), a Tomasi-type model (Miertus et al. 1981 Cances et al. 1997), a static isodensity surface polarized continuum model or a self consistent isodensity polarized continuum model (see Frisch et al. 1998). 

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