Tipo di tesi
Tesi di laurea magistrale
Titolo
A fully polarizable QM/MM model for mixed nuclear/electric/magnetic properties of large systems in condensed phase.
Dipartimento
CHIMICA E CHIMICA INDUSTRIALE
Riassunto (Italiano)
Aim of this thesis is the extenction of the QM/FQ/PCM model to the VCD and to energy third derivatives mixed eletric and nuclear in case of Raman intensities and mixed electric/magnetic/nuclear in the case of Raman Optical Activity.
The thesis is divided in the following way. First of all, experimental and theoretical quantities related to VCD, Raman and ROA will be shown. In the second chapter, the analytical QM/FQ/PCM contributions to Raman intensities and ROA are presented. Numerical results and comparison with experimental data for the particular case of (R)-methyloxirane in water solution are reported and discussed in the last chapter.
