03132nam 22006135 450 991074115140332120260810115713.09783319009872331900987710.1007/978-3-319-00987-2(OCoLC)862155902(MiFhGG)GVRL6YEJ(CKB)3710000000024330(DE-He213)978-3-319-00987-2(EXLCZ)99371000000002433020131010d2013 u| 0engurun|---uuuuatxtccrMolecular Response Functions for the Polarizable Continuum Model Physical basis and quantum mechanical formalism /by Roberto Cammi1st ed. 2013.Cham :Springer International Publishing :Imprint: Springer,2013.1 online resource (xvi, 58 pages)SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters,2730-776X"ISSN: 2191-5407."9783319009865 3319009869 Includes bibliographical references and index.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.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, and (ii) to the problems characterizing the study of the response function theory for molecules in solution with respect to the analogous theory on isolated molecules.SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters,2730-776XChemistry, Physical and theoreticalPhysical chemistryCondensed matterTheoretical ChemistryPhysical ChemistryCondensed Matter PhysicsChemistry, Physical and theoretical.Physical chemistry.Condensed matter.Theoretical Chemistry.Physical Chemistry.Condensed Matter Physics.530.41541.3482011Cammi Robertoauthttp://id.loc.gov/vocabulary/relators/aut985016MiFhGGMiFhGGBOOK9910741151403321Molecular Response Functions for the Polarizable Continuum Model2541940UNINA