Abstract
We present the extension of the linear response formalism to the polarizable continuum model (PCM) used to study solvent effects on molecular electronic structures and properties. The most relevant formal aspects of the theory are discussed and numerical applications at the random phase approximation (RPA-PCM) level for the calculation of static and dynamic polarizabilities and magnetic shielding tensors, are also presented. In particular, the nuclear magnetic shielding tensors are obtained by a generalization of the localized orbital/local origin (LORG) approach.
Keywords
Polarizable continuum modelFormalism (music)Electromagnetic shieldingRandom phase approximationPolarizabilityPhysicsElectronic structureStatistical physicsQuantum mechanicsClassical mechanicsMoleculeSolvation
Affiliated Institutions
Related Publications
Determination of Electrostatic Parameters for a Polarizable Force Field Based on the Classical Drude Oscillator
A procedure to determine the electrostatic parameters has been developed for a polarizable empirical force field based on the classical Drude oscillator model. Atomic charges an...
Continuum solvation models: A new approach to the problem of solute’s charge distribution and cavity boundaries
In continuum solvation models the definition of a cavity that embeds the solute molecule leads to problems related to the portion of solute’s electronic charge lying outside its...
Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations
We describe several improvements to the reaction field model for the ab initio determination of solvation effects. First, the simple spherical cavity model is expanded to includ...
The density functional formalism, its applications and prospects
A scheme that reduces the calculations of ground-state properties of systems of interacting particles exactly to the solution of single-particle Hartree-type equations has obvio...
Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation
A new classical empirical potential is proposed for water. The model uses a polarizable atomic multipole description of electrostatic interactions. Multipoles through the quadru...
Publication Info
- Year
- 1999
- Type
- article
- Volume
- 110
- Issue
- 20
- Pages
- 9877-9886
- Citations
- 361
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
361
OpenAlex
Cite This
Roberto Cammi,
Benedetta Mennucci
(1999).
Linear response theory for the polarizable continuum model.
The Journal of Chemical Physics
, 110
(20)
, 9877-9886.
https://doi.org/10.1063/1.478861
Identifiers
- DOI
- 10.1063/1.478861