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Fast Quantum Chemical Simulations of Infrared Spectra of Organic Compounds with the B97-3c Composite Method.
J Phys Chem A ; 123(17): 3802-3808, 2019 May 02.
Artigo em Inglês | MEDLINE | ID: mdl-30958005
ABSTRACT
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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Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Idioma: Inglês Revista: J Phys Chem A Assunto da revista: Química Ano de publicação: 2019 Tipo de documento: Artigo País de afiliação: Federação Russa