Molecular response functions for the polarizable continuum model : physical basis and quantum mechanical formalism
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 distributio...
Gespeichert in:
| 1. Verfasser: | |
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| Format: | Livre numérique |
| Sprache: | Anglais |
| Veröffentlicht: |
Cham :
Springer International Publishing
[20..].
Cham : Springer Nature |
| Ausgabe: | 1st ed. 2013. |
| Schriftenreihe: | SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters
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| Online Zugang: | Accès sur la plateforme de l'éditeur Accès sur la plateforme Istex Accès Université d'Orléans Accès INSA CVL |
| Anmerkung: |
Archives Springer e-books (Licence nationale) Archives Springer e-books (Licence nationale) |
| Autres localisations: | Voir dans le Sudoc |
| Edition sous un autre format: | • Molecular Response Functions for the Polarizable Continuum Model, Texte imprimé, 9783319009865 • Molecular Response Functions for the Polarizable Continuum Model, Texte imprimé, 9783319009889 • Molecular Response Functions for the Polarizable Continuum Model, Texte imprimé, 9783319009865 |
Inhaltsangabe:
- 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