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
- Series: Premio Tesi di Dottorato
- Scientific Board
- Language: English
- Subjects: Chemistry
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- © 2014 Author(s)
- CC BY 4.0
Ghent University, Belgium - ORCID: 0000-0002-7614-2326
Bibliographic Information
Book Title
Modelling of spectroscopic and structural properties using molecular dynamics
Authors
Francesco Muniz-Miranda
Peer Reviewed
Publication Year
2014
Copyright Information
© 2014 Author(s)
Content License
Metadata License
Publisher Name
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
Series Title
Premio Tesi di Dottorato
Series ISSN
2612-8039
Series E-ISSN
2612-8020
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