Tesi etd-10032015-103351 |
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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.
Dipartimento
CHIMICA E CHIMICA INDUSTRIALE
Corso di studi
CHIMICA
Relatori
relatore Prof.ssa Cappelli, Chiara
Parole chiave
- Vibrational Circular Dichroism
- Raman Optical Activity
- Raman Intensities
- Polarizable QM/MM
- Chiroptical Properties
Data inizio appello
22/10/2015
Consultabilità
Non consultabile
Data di rilascio
22/10/2085
Riassunto
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.
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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