Miertus-Scrocco-Tomasi model

More challenging and complex is the representation of the inter-relationship between geometry relaxation and electrostatic response. We will develop a general formalism to analyse this point, using the Miertus-Scrocco-Tomasi model (MST or PCM [1,2,5-7]) continuum formalism as a general framework for solvation description. However, all the physical principles presented here can be transfer to any other solvation model. 

MST Miertus-Scrocco-Tomasi model PCM Polarizable continuum model QM Quantum mechanical... 

Perhaps the most widely used scheme for SCRF implementations of the Poisson equation is the surface area boundary element approach. This was first formalized by Miertus, Scrocco, and Tomasi (1981), and these authors referred to their construction as the polarized continuum model (PCM). While that name continues to find ample use in the literature, MST (the initials... 

The PCM Method. Accurate ab initio calculation of solvent effects requires use of a molecular shape more realistic than spherical or ellipsoidal shapes. In the polarizable-continuum model (PCM) of Miertus, Scrocco, and Tomasi, each atomic nucleus in the solute molecule M is surrounded by a sphere of radius 1.2 times the van der Waals radius of that atom. The cavity region is taken as the volume occupied by these overlapping atomic spheres. (Recall the van der Waals molecular surface— Section 15.8.)... 

Equation (11.7) can be used to eliminate the exterior derivative of (p from Eq. (11.6). Then, given some initial approximation for rp (perhaps just tpf, which is known once the solute s wave function has been computed), one could compute the surface charge, and thus the reaction-field potential, without the need to perform any calculations outside of the solute cavity. For a QM solute, this procedure must then be iterated to self-consistency. The original PCM of Miertus, Scrocco, and Tomasi [60, 61] used precisely this approach this model is now known as D-PCM. It is less desirable than more modern PC Ms, owing to the need to compute the normal electric field, which may be subject to increased numerical noise relative to later formulations that involve only electrostatic potentials [77]. Perhaps more significantly, the formulation of this model has conflated the apparent and actual surface charge distributions, and corresponds to a neglect of volume polarization [13]. 

Abstract. This paper provides an overview of the title paper by Miertus, Scrocco and Tomasi, including the impact that it has had on the theoretical description of solvation by means of continuum models. 

The contribution made by Miertus, Scrocco and Tomasi (MST) and published in their 1981 Chem Phys paper [4] is one of those pioneering works in the development of implicit solvation methods. The relevance of this contribution in modeling and predicting chemical... 

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