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Issue 5, 2014
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Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation

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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

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Publication details

The article was received on 11 Aug 2013, accepted on 28 Oct 2013 and first published on 29 Oct 2013


Article type: Perspective
DOI: 10.1039/C3CP53413H
Citation: Phys. Chem. Chem. Phys., 2014,16, 1759-1787
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    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

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