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Record Nr. |
UNINA9910741151403321 |
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Autore |
Cammi Roberto |
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Titolo |
Molecular Response Functions for the Polarizable Continuum Model : Physical basis and quantum mechanical formalism / / by Roberto Cammi |
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Pubbl/distr/stampa |
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Cham : , : Springer International Publishing : , : Imprint : Springer, , 2013 |
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ISBN |
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Edizione |
[1st ed. 2013.] |
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Descrizione fisica |
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1 online resource (xvi, 58 pages) |
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Collana |
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SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters, , 2730-776X |
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Disciplina |
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Soggetti |
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Chemistry, Physical and theoretical |
Physical chemistry |
Condensed matter |
Theoretical Chemistry |
Physical Chemistry |
Condensed Matter Physics |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Monografia |
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Note generali |
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Nota di bibliografia |
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Includes bibliographical references and index. |
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Nota di contenuto |
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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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Sommario/riassunto |
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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, |
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