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Issue 30, 2012
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Vibrational spectra of polyatomic molecules assisted by quantum thermal baths

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Abstract

We assess the performance of colored-noise thermostats to generate quantum mechanical initial conditions for molecular dynamics simulations, in the context of infrared spectra of large polyatomic molecules. Comparison with centroid molecular dynamics simulations taken as reference shows that the method is accurate in predicting line shifts and band widths in the ionic cluster (NaCl)32 and in the naphthalene molecule. As illustrated on much larger polycyclic aromatic hydrocarbons, the method also allows fundamental spectra to be evaluated in the limit of T = 0, taking into account anharmonicities and vibrational delocalization.

Graphical abstract: Vibrational spectra of polyatomic molecules assisted by quantum thermal baths

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Article information


Submitted
22 May 2012
Accepted
12 Jun 2012
First published
29 Jun 2012

Phys. Chem. Chem. Phys., 2012,14, 10503-10506
Article type
Communication

Vibrational spectra of polyatomic molecules assisted by quantum thermal baths

F. Calvo, N. Van-Oanh, P. Parneix and C. Falvo, Phys. Chem. Chem. Phys., 2012, 14, 10503
DOI: 10.1039/C2CP41663H

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