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

Henryk A. Witek*, Keiji Morokuma, Anna Stradomska

*Corresponding author for this work

Research output: Contribution to journalArticle

37 Scopus citations

Abstract

The calculation of intensities for peaks in vibrational Raman spectra for large molecules was discussed. The study was carried out by an extension of the self-consistent charge density-functional tigh-binding (SCC-DFTB) method. The extension allows to calculate first-order derivatives of the SC-DFTB polarizability with respect to nuclear coordinates. It was found that the SCC-DFTB was capable of reproducing most of the features of Raman spectra.

Original languageEnglish
Pages (from-to)5171-5178
Number of pages8
JournalJournal of Chemical Physics
Volume121
Issue number11
DOIs
StatePublished - 15 Sep 2004

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