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: | Book Chapter |
| Published: |
Firenze University Press
2014
|
| Online Access: | Get Fullteks DOAB: description of the publication |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| LEADER | 01699naaaa2200205uu 4500 | ||
|---|---|---|---|
| 001 | doab_20_500_12854_53745 | ||
| 005 | 20210211 | ||
| 020 | |a 978-88-6655-690-9 | ||
| 020 | |a 9788866556909 | ||
| 024 | 7 | |a 10.36253/978-88-6655-690-9 |c doi | |
| 042 | |a dc | ||
| 100 | 1 | |a Francesco Muniz-Miranda |4 auth | |
| 245 | 1 | 0 | |a Modelling of spectroscopic and structural properties using molecular dynamics |
| 260 | |b Firenze University Press |c 2014 | ||
| 300 | |a 1 electronic resource (236 p.) | ||
| 506 | 0 | |a Open Access |2 star |f Unrestricted online access | |
| 520 | |a 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 con ned water, this bifurcated con guration 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. | ||
| 540 | |a Creative Commons |f https://creativecommons.org/licenses/by/4.0/ |2 cc |4 https://creativecommons.org/licenses/by/4.0/ | ||
| 856 | 4 | 0 | |a www.oapen.org |u https://www.fupress.com/redir.ashx?RetUrl=2880_6983.pdf |7 0 |z Get Fullteks |
| 856 | 4 | 0 | |a www.oapen.org |u https://directory.doabooks.org/handle/20.500.12854/53745 |7 0 |z DOAB: description of the publication |