期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 123, 期 17, 页码 3802-3808出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.9b01688
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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 (nu <= 2200 cm(-1)) for isolated molecules comprising from 3 to 21 first-or second-row atoms.
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