Modelling of spectroscopic and structural properties using molecular dynamics
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 u...
Saved in:
| Main Author: | |
|---|---|
| Format: | Electronic Book Chapter |
| Language: | English |
| Published: |
Florence
Firenze University Press
2014
|
| Series: | Premio Tesi di Dottorato
|
| Subjects: | |
| Online Access: | DOAB: download the publication DOAB: description of the publication |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Summary: | 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. |
|---|---|
| Physical Description: | 1 electronic resource (236 p.) |
| ISBN: | 978-88-6655-690-9 9788866556909 9788892733732 |
| Access: | Open Access |