6533b86efe1ef96bd12cbf5c
RESEARCH PRODUCT
Frequency Range Selection Method for Vibrational Spectra
Mark A. J. KoenisWybren Jan BumaValentin P. NicuLucas VisscherTiago Quevedo TeodoroTiago Quevedo TeodoroS. E. Galembecksubject
Physics/dk/atira/pure/sustainabledevelopmentgoals/affordable_and_clean_energyLetter010304 chemical physics010402 general chemistry01 natural sciencesSpectral line0104 chemical sciencesComputational physicsReduction (complexity)Normal mode0103 physical sciencesRange (statistics)FÍSICO-QUÍMICAMoleculeGeneral Materials ScienceSelection methodSDG 7 - Affordable and Clean EnergyPhysical and Theoretical ChemistryOrder of magnitudeVibrational spectradescription
Theoretical calculations of vibrational properties are widely used to explain and predict experimental spectra. However, with standard quantum chemical methods all molecular motions are considered, which is rather time-consuming for large molecules. Because typically only a specific spectral region is of experimental interest, we propose here an efficient method that allows calculation of only a selected frequency interval. After a computationally cheap low-level estimate of the molecular motions, the computational time is proportional to the number of normal modes needed to describe this frequency range. Results for a medium-sized molecule show a reduction in computational time of up to 1 order of magnitude with negligible loss in accuracy. We also show that still larger computational savings are possible by using an additional intensity-selection procedure.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2018-12-06 | Journal of Physical Chemistry Letters |