Buch

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Übersicht

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Verlag	:	Springer International Publishing
Buchreihe	:	SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters, SpringerBriefs in Molecular Science
Sprache	:	Englisch
Erschienen	:	23. 10. 2013
Seiten	:	58
Einband	:	Kartoniert
Höhe	:	235 mm
Breite	:	155 mm
Gewicht	:	134 g
ISBN	:	9783319009865
Sprache	:	Englisch

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Autorinformation

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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

Inhaltsverzeichnis

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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.

Deine Buchhandlung

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