Molecular Response Functions for the Polarizable Continuum Model: Physical basis and quantum mechanical formalism - Brossura

Libro 40 di 220: SpringerBriefs in Molecular Science

Cammi, Roberto

 
9783319009865: Molecular Response Functions for the Polarizable Continuum Model: Physical basis and quantum mechanical formalism
Brossura
ISBN 10: 3319009869 ISBN 13: 9783319009865
Casa editrice: Springer, 2013

Sinossi

This book presents the main aspects of the response functions theory (RFT) for molecular solutes described within the framework of the Polarizable Continuum Model (PCM), highlighting both applications and limitations.

Le informazioni nella sezione "Riassunto" possono far riferimento a edizioni diverse di questo titolo.

Informazioni sull?autore

Professor, Chemical Physics and Theoretical Chemistry, University of Parma, Ph.D. University of Parma Contributions to Gaussian: Analytical derivatives theory for the Polarizable Continuum Model (PCM) Research Interests Development of coupled-cluster level theories for analytical derivatives and molecular response functions of molecules in solution described with the Polarizable Continuum Model New computational methods for the study of molecular properties and molecular processes at high pressure (of the order of GPa) Cavity field effects for chiroptical response functions of molecules in solution. Solvation thermodynamics

Dalla quarta di copertina

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.

Le informazioni nella sezione "Su questo libro" possono far riferimento a edizioni diverse di questo titolo.

Editore
Springer
Data di pubblicazione
2013
Lingua
Inglese
ISBN 10 
3319009869
ISBN 13 
9783319009865
Rilegatura
Copertina flessibile
Numero di pagine
76
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