Jump to main content
Jump to site search

Issue 5, 2014
Previous Article Next Article

Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation

Author affiliations

Abstract

Computation of full infrared (IR) and Raman spectra (including absolute intensities and transition energies) for medium- and large-sized molecular systems beyond the harmonic approximation is one of the most interesting challenges of contemporary computational chemistry. Contrary to common beliefs, low-order perturbation theory is able to deliver results of high accuracy (actually often better than those issuing from current direct dynamics approaches) provided that anharmonic resonances are properly managed. This perspective sketches the recent developments in our research group toward the development of a robust and user-friendly virtual spectrometer rooted in second-order vibrational perturbation theory (VPT2) and usable also by non-specialists essentially as a black-box procedure. Several examples are explicitly worked out in order to illustrate the features of our computational tool together with the most important ongoing developments.

Graphical abstract: Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation

Back to tab navigation

Supplementary files

Article information


Submitted
11 Aug 2013
Accepted
28 Oct 2013
First published
29 Oct 2013

Phys. Chem. Chem. Phys., 2014,16, 1759-1787
Article type
Perspective

Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation

V. Barone, M. Biczysko and J. Bloino, Phys. Chem. Chem. Phys., 2014, 16, 1759
DOI: 10.1039/C3CP53413H

Social activity

Search articles by author

Spotlight

Advertisements