Modelling of spectroscopic and structural properties using molecular dynamics
- Francesco Muniz-Miranda,
The work described here was carried out at the European Lab. for Non-Linear Spectroscopy (LENS) to achieve a better understanding of molecular vibrations employing computer simulations. H-bonds are the main intermolecular interactions affecting vibrational spectra and here it’s shown how they usually induce a (red or blue) shift on the vibrational frequencies of the groups engaged in them, and how this shift nicely correlates with structural properties. H-bonds can be present also in a bifurcated arrangement. In systems such as confined water, this bifurcated configuration has long lifetimes, allowing it to be studied by both spectroscopic and computational means. The computational protocols implemented and adopted here allow for a direct comparison between structural features and vibrational spectra.
- DOI: 10.36253/978-88-6655-690-9
- Collana: Premio Tesi di Dottorato
- Comitato scientifico
- Lingua: Inglese
- Argomento: Chimica
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- © 2014 Author(s)
- CC BY 4.0
Ghent University, Belgium - ORCID: 0000-0002-7614-2326
Informazioni bibliografiche
Titolo del libro
Modelling of spectroscopic and structural properties using molecular dynamics
Autori
Francesco Muniz-Miranda
Opera sottoposta a peer review
Anno di pubblicazione
2014
Copyright
© 2014 Author(s)
Licenza d'uso
Licenza dei metadati
Editore
Firenze University Press
DOI
10.36253/978-88-6655-690-9
eISBN (pdf)
978-88-6655-690-9
eISBN (xml)
978-88-9273-373-2
Collana
Premio Tesi di Dottorato
ISSN della collana
2612-8039
e-ISSN della collana
2612-8020
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