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Tesi etd-08292014-141658


Thesis type
Tesi di laurea magistrale
Author
BAIARDI, ALBERTO
URN
etd-08292014-141658
Title
Development of a general time-dependent approach for the calculation of vibronic spectra of medium- and large-size molecules
Struttura
CHIMICA E CHIMICA INDUSTRIALE
Corso di studi
CHIMICA
Commissione
relatore Barone, Vincenzo
Parole chiave
  • Vibronic spectroscopy
  • Resonance Raman
  • Internal Coordinates
Data inizio appello
18/09/2014;
Consultabilità
completa
Riassunto analitico
The research project of Alberto Baiardi involves the development of a time-dependent method for the calculation of vibronic spectra. Particular care has been paid to the application of the framework to Resonance-Raman spectroscopy. The theory has be also extended to the use of internal coordinate system, in order to study flexible molecules. All the framework has been implemented inside the well-known computational chemistry package GAUSSIAN and applied to the simulation of spectra of medium and large size molecules.
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