Tesi etd-09212016-180526 |
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Tipo di tesi
Tesi di laurea magistrale
Autore
MENDOLICCHIO, MARCO
URN
etd-09212016-180526
Titolo
Anharmonicity effects on the structural and vibrational properties of molecular systems in different electronic states
Dipartimento
CHIMICA E CHIMICA INDUSTRIALE
Corso di studi
CHIMICA
Relatori
relatore Prof. Barone, Vincenzo
Parole chiave
- Anharmonicity
- Infrared spectroscopy
- Optimization method
- Semi-experimental
Data inizio appello
20/10/2016
Consultabilità
Non consultabile
Data di rilascio
20/10/2086
Riassunto
The research work of Marco Mendolicchio involves the inclusion of anharmonicity effects in the calculation of structural and vibrational properties. The thesis is divided into two main parts: the first deals with the development of an algorithmic for the calculation of anharmonic force fields in normal coordinates, that in turn allow anharmonic vibrational frequencies to be derived through the vibrational second-order perturbation theory (VPT2). The second part involves the implementation of a standalone code for the fitting of accurate equilibrium molecular structures by means of the semi-experimental approach.
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