Continuum Solvation Models in Chemical Physics From Theory to Applications

by Mennucci, Benedetta; Cammi, Roberto

• ISBN13: 9780470029381
• ISBN10: 0470029382
• eBook ISBN(s): 9780470515228
• Edition: 1st
• Format: Hardcover
• Copyright: 2008-01-22
• 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.

Author Biography

Benedetta Mennucci and Roberto Cammi are the authors of Continuum Solvation Models in Chemical Physics: From Theory to Applications, published by Wiley.

Table of Contents

List of Contributors	p. vii
Preface	p. xi
Modern Theories of Continuum Models	p. 1
The Physical Model	p. 1
Integral Equation Approaches for Continuum Models	p. 29
Cavity Surfaces and their Discretization	p. 49
A Lagrangian Formulation for Continuum Models	p. 64
The Quantum Mechanical Formulation of Continuum Models	p. 82
Nonlocal Solvation Theories	p. 94
Continuum Models for Excited States	p. 110
Properties and Spectroscopies	p. 125
Computational Modelling of the Solvent-Solute Effect on NMR Molecular Parameters by a Polarizable Continuum Model	p. 125
EPR Spectra of Organic Free Radicals in Solution from an Integrated Computational Approach	p. 145
Continuum Solvation Approaches to Vibrational Properties	p. 167
Vibrational Circular Dichroism	p. 180
Solvent Effects on Natural Optical Activity	p. 206
Raman Optical Activity	p. 220
Macroscopic Nonlinear Optical Properties from Cavity Models	p. 238
Birefringences in Liquids	p. 252
Anisotropic Fluids	p. 265
Homogeneous and Heterogeneous Solvent Models for Nonlinear Optical Properties	p. 282
Molecules at Surfaces and Interfaces	p. 300
Chemical Reactivity in the Ground and the Excited State	p. 313
First and Second Derivatives of the Free Energy in Solution	p. 313
Solvent Effects in Chemical Equilibria	p. 323
Transition State Theory and Chemical Reaction Dynamics in Solution	p. 338
Solvation Dynamics	p. 366
The Role of Solvation in Electron Transfer: Theoretical and Computational Aspects	p. 389
Electron-driven Proton Transfer Processes in the Solvation of Excited States	p. 414
Nonequilibrium Solvation and Conical Intersections	p. 429
Photochemistry in Condensed Phase	p. 450
Excitation Energy Transfer and the Role of the Refractive Index	p. 471
Modelling Solvent Effects in Photoinduced Energy and Electron Transfers: the Electronic Coupling	p. 485
Beyond the Continuum Approach	p. 499
Conformational Sampling in Solution	p. 499
The ONIOM Method for Layered Calculations	p. 523
Hybrid Methods for Molecular Properties	p. 538
Intermolecular Interactions in Condensed Phases: Experimental Evidence from Vibrational Spectra and Modelling	p. 558
An Effective Hamiltonian Method from Simulations: ASEP/MD	p. 580
A Combination of Electronic Structure and Liquid-state Theory: RISM-SCF/MCSCF Method	p. 593
Index	p. 607
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