Simple posterior frequency correction for vibrational spectra from molecular dynamics

Vibrational spectra computed from molecular dynamics simulations with large integration time steps suffer from nonphysical frequency shifts of signals [M. Praprotnik and D. Janežič, J. Chem. Phys. 122, 174103 (2005)]. A simple posterior correction technique was developed for compensation of this beh...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 144; no. 17; pp. 174108 - 174111
Main Author Tikhonov, Denis S.
Format Journal Article
LanguageEnglish
Published United States American Institute of Physics 07.05.2016
Subjects
Computer simulation
Formic acid
Hydrogen fluoride
Infrared spectra
Molecular dynamics
Vibrational spectra
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Summary:Vibrational spectra computed from molecular dynamics simulations with large integration time steps suffer from nonphysical frequency shifts of signals [M. Praprotnik and D. Janežič, J. Chem. Phys. 122, 174103 (2005)]. A simple posterior correction technique was developed for compensation of this behavior. It performs through replacement of abscissa in the calculated spectra using following formula: ν corrected = 2 ⋅ 1 − cos ( 2 π ⋅ Δ t ⋅ ν initial ) 2 π ⋅ Δ t , where ν are initial and corrected frequencies and Δt is the MD simulation time step. Applicability of this method was tested on gaseous infrared spectra of hydrogen fluoride and formic acid.
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ISSN:0021-9606
1089-7690
1089-7690
DOI:10.1063/1.4948320