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Chemistry - Theoretical and Computational Chemistry | Molecular Response Functions for the Polarizable Continuum Model - Physical basis and quantum

Molecular Response Functions for the Polarizable Continuum Model

Physical basis and quantum mechanical formalism

Cammi, Roberto

2013, XVI, 58 p.

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  • Summarizes the Response Function Theory
  • Highlights applications and limitations
  • Single author publication
This brief presents the main aspects of the response functions theory (RFT) for molecular solutes described within the framework of the Polarizable Continuum Model (PCM). PCM is a solvation model for a Quantum Mechanical molecular system in which the solvent is represented as a continuum distribution of matter. Particular attention is devoted (i) to the description of the basic features of the PCM model, and (ii) to the problems characterizing the study of the response function theory for molecules in solution with respect to the analogous theory on isolated molecules.

Content Level » Research

Keywords » Ab-initio Electronic Structure Methods - Continuum Solvation Models - Density Functional Theory - Molecular Response Functions - PCM - Polarizable Continuum Model - RFT - Response Functions Theory

Related subjects » Materials - Physical Chemistry - Theoretical and Computational Chemistry

Table of contents 

Introduction.- The PCM model for solvated molecules.- The definition of the basic model.- The basic energy functional.- The Quantum Mechanical problem.- The Coupled-cluster equations.- Analytical derivatives theory for molecular solute.- Solute molecular properties.- The coupled-cluster analytical derivatives.- Response theory for molecules in solution.- General response theory for the Polarizable Contiuum Model.- The coupled-cluster response theory.

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