Continuum Solvation Models in Chemical Physics: From Theory to Applications

by Editor: Benedetta Mennucci (University of Pisa, Italy); Co-Editor: Roberto Cammi (University of Parma)

• ISBN13: 9780470515228
• ISBN10: 0470515228
• Format: eBook
• Copyright: 2008-05-01
• Publisher: Wiley

Summary

This book covers the theory and applications of continuum solvation models. The main focus is on the quantum-mechanical version of these models, but classical approaches and combined or hybrid techniques are also discussed. Devoted to solvation models in which reviews of the theory, the computational implementation Solvation continuum models are treated using the different points of view from experts belonging to different research fields Can be read at two levels: one, more introductive, and the other, more detailed (and more technical), on specific physical and numerical aspects involved in each issue and/or application Possible limitations or incompleteness of models is pointed out with, if possible, indications of future developments Four-colour representation of the computational modeling throughout.

Table of Contents

Preface. 1. Modern theories of continuum models. 1.1 The physical model (J. Tomasi). 1.2 Integral equation approaches for continuum models (E. Cances). 1.3 Cavity surfaces and their discretization (C. Pomelli). 1.4 A Lagrangian formulation for continuum models (M. Caricato, G. Scalmani, M. Frisch). 1.5 The quantum mechanical formulation of continuum models (R. Cammi). 1.6 Nonlocal solvation theories (V. Basilevsky & G.N. Chuev). 1.7 Continuum models for excited states (B. Mennucci). 2. Properties and spectroscopies. 2.1 Computational modeling of the solvent effect on NMR molecular parameters by a Polarizable Continuum Model (J. Sadlej & M. Pecul). 2.2 EPR spectra of organic free radicals in solution from an integrated computational approach (V. Barone, P. Cimino & M. Pavone). 2.3 Continuum Solvation Approaches to Vibrational Properties (C. Cappelli). 2.4 Vibrational Circular Dichroism (P. Stephens & F.J. Devlin). 2.5 Solvent effects on natural optical activity (M. Pecul & K. Ruud). 2.6 Raman Optical Activity (W. Hug). 2.7 Macroscopic non linear optical properties from cavity models (R. Cammi & B. Mennucci). 2.8 Birefringences in liquids (A. Rizzo). 2.9 Anisotropic fluids (A. Ferrarini). 2.10 Homogeneous and heterogeneous solvent model for non-linear optical properties (H. Agren & K. Mikkelsen). 2.11 Molecules at surfaces and interfaces (S. Corni & L. Frediani). 3. Chemical Reactivity in the ground and the excited state. 3.1 First and second derivatives of the free energy in solution (M. Cossi & N. Rega). 3.2 Solvent effects in chemical equilibria (I. Soteras, D. Blanco, O. Huertas, A. Bidon-Chanal, & F. J. Luque). 3.3 Transition State Theory and Chemical Reaction Dynamics in Solution (D.J. Truhlar & J. R. Pliego Jr.). 3.4 Solvation Dynamics (B. Ladanyi). 3.5 The role of solvation in electron transfer: theoretical and computational aspects (M.D. Newton). 3.6 Electron-driven proton transfer processes in the solvation of excited states (W. Domcke & A. L. Sobolewski). 3.7 Nonequilibrium solvation and conical intersections (D. Laage, I. Burghardt & J.T. Hynes). 3.8 Photochemistry in condensed phase (M. Persico & G. Granucci). 3.9 Excitation Energy Transfer and the Role of the Refractive Index (V.M. Huxter & G. Scholes). 3.10 Modelling solvent effects in photoinduced energy and electron transfers: the electronic coupling (C. Curutchet). 4. Beyond the Continuum approach. 4.1 Conformational Sampling in solution. (M. Orozco, I. Marchfn & I. Soteras). 4.2 The ONIOM Method for Layered Calculations (T. Vreven & K. Morokuma). 4.3 Hybrid methods for molecular properties (K. Mikkelsen). 4.4 Intermolecular interactions in condensed phases: experimental evidences from vibrational spectra and modelling (A. Milani, M. Tommasini, M. Del Zoppo & C. Castiglioni). 4.5 An Effective Hamiltonian method from simulations: ASEP/MD (M.A. Aguilar, M.L. Sfnchez, M.E. Martín, I. Fdez. Galvfn). 4.6 A combination of electronic structure and liquid state theory: RISM-SCF/MCSCF method (H. Sato).