Sistema ETD

Archivio digitale delle tesi discusse presso l'Università di Pisa

 

Tesi etd-10032015-103351


Tipo di tesi
Tesi di laurea magistrale
Autore
GIOVANNINI, TOMMASO
URN
etd-10032015-103351
Titolo
A fully polarizable QM/MM model for mixed nuclear/electric/magnetic properties of large systems in condensed phase.
Struttura
CHIMICA E CHIMICA INDUSTRIALE
Corso di studi
CHIMICA
Commissione
relatore Prof.ssa Cappelli, Chiara
Parole chiave
  • Vibrational Circular Dichroism
  • Raman Optical Activity
  • Polarizable QM/MM
  • Raman Intensities
  • Chiroptical Properties
Data inizio appello
22/10/2015;
Consultabilità
parziale
Data di rilascio
22/10/2018
Riassunto analitico
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.
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