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Fast Quantum Chemical Simulations of Infrared Spectra of Organic Compounds with the B97-3c Composite Method.

Sergey A KatsyubaElena E ZverevaStefan Grimme
Published in: The journal of physical chemistry. A (2019)
The ability of the quantum chemical computations to reproduce spectral positions and relative intensities of infrared (IR) bands for experimental vibrational spectra of organic molecules is assessed. The efficient B97-3c density functional approximation, routinely applicable to hundreds of atoms on a single processor, has been applied for the simulation of IR spectra for species containing up to 216 atoms. The results demonstrate that B97-3c, being much faster than the well-recognized hybrid functional B3LYP, offers similarly good quantitative performance in comparison to experimental data for relative IR intensities and fundamental frequencies (ν ≤ 2200 cm-1) for isolated molecules comprising from 3 to 21 first- or second-row atoms.
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