Modeling vibrational spectra using the self-consistent charge density-functional tight-binding method. I. Raman spectra

The Journal of Chemical Physics
Henryk WitekAnna Stradomska

Abstract

An extension of the self-consistent charge density-functional tight-binding (SCC-DFTB) method is presented that allows for calculating intensities of peaks in vibrational Raman spectra for very large molecules. The extension is based on a simple ansatz: an extra term, which describes interaction of an external electric field with induced atomic charges, is added to the SCC-DFTB energy expression. We apply the modified SCC-DFTB formalism for reproducing vibrational Raman spectra of 17 organic molecules. The calculated spectra are compared with experiment and with spectra obtained from density functional theory (DFT) calculations. We find that the SCC-DFTB method is capable of reproducing most of the features of experimental Raman spectra. Limitations and advantages of this approach are analyzed and suggestions for interpreting calculated SCC-DFTB Raman spectra are given.

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke

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Citations

Nov 21, 2015·Journal of Chemical Theory and Computation·Chien-Pin ChouHenryk A Witek
Jun 15, 2007·Journal of Computational Chemistry·D HeringerTh Frauenheim
Feb 8, 2013·Physical Chemistry Chemical Physics : PCCP·Alister J PageKeiji Morokuma
Sep 23, 2018·Journal of Molecular Modeling·Chien-Pin ChouStephan Irle
Jun 14, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Alejandro Santana-BonillaGianaurelio Cuniberti
Sep 26, 2009·The Journal of Physical Chemistry. a·Michael GausMarcus Elstner
Nov 7, 2020·Advances in Physics: X·Fernand SpiegelmanMathias Rapacioli
Dec 4, 2012·Journal of Chemical Theory and Computation·Michael GausMarcus Elstner
Jan 8, 2013·Journal of Chemical Theory and Computation·Michael GausMarcus Elstner
Jun 1, 2018·Journal of Chemical Theory and Computation·Xiaoyu XieAlessandro Troisi
Nov 22, 2012·The Journal of Physical Chemistry. a·Steve KaminskiMarcus Elstner
Sep 10, 2013·Journal of Chemical Theory and Computation·Antonio GamboaFernand Spiegelman
Apr 14, 2007·The Journal of Physical Chemistry. a·Edyta MałolepszaStephan Irle
Jul 28, 2006·The Journal of Physical Chemistry. a·Grygoriy DolgonosJerzy Leszczynski

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