TY  - BOOK
AU  - Francesco Muniz-Miranda
AB  - 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.
DO  - 10.36253/978-88-6655-690-9
ID  - OAPEN ID: 50023
L1  - https://www.fupress.com/redir.ashx?RetUrl=2880_6983.pdf
LK  - https://directory.doabooks.org/handle/20.500.12854/53745
PB  - Firenze University Press
PY  - 2014
SN  - 9788866556909
TI  - Modelling of spectroscopic and structural properties using molecular dynamicsnull
ER  - 
