000 02649nam a22004575i 4500
001 978-3-319-00987-2
003 DE-He213
005 20140220082839.0
007 cr nn 008mamaa
008 131010s2013 gw | s |||| 0|eng d
020 _a9783319009872
_9978-3-319-00987-2
024 7 _a10.1007/978-3-319-00987-2
_2doi
050 4 _aQD450-801
072 7 _aPNRP
_2bicssc
072 7 _aSCI013050
_2bisacsh
082 0 4 _a541.2
_223
100 1 _aCammi, Roberto.
_eauthor.
245 1 0 _aMolecular Response Functions for the Polarizable Continuum Model
_h[electronic resource] :
_bPhysical basis and quantum mechanical formalism /
_cby Roberto Cammi.
264 1 _aCham :
_bSpringer International Publishing :
_bImprint: Springer,
_c2013.
300 _aXVI, 58 p.
_bonline resource.
336 _atext
_btxt
_2rdacontent
337 _acomputer
_bc
_2rdamedia
338 _aonline resource
_bcr
_2rdacarrier
347 _atext file
_bPDF
_2rda
490 1 _aSpringerBriefs in Molecular Science,
_x2191-5407
505 0 _aIntroduction -- 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.
520 _aThis 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.
650 0 _aChemistry.
650 0 _aChemistry, Physical organic.
650 1 4 _aChemistry.
650 2 4 _aTheoretical and Computational Chemistry.
650 2 4 _aPhysical Chemistry.
650 2 4 _aCondensed Matter Physics.
710 2 _aSpringerLink (Online service)
773 0 _tSpringer eBooks
776 0 8 _iPrinted edition:
_z9783319009865
830 0 _aSpringerBriefs in Molecular Science,
_x2191-5407
856 4 0 _uhttp://dx.doi.org/10.1007/978-3-319-00987-2
912 _aZDB-2-CMS
999 _c96501
_d96501