Modeling vibrational spectra using the self-consistent charge density-functional tight-binding method II: infrared spectra

Witek, H. A., Morokuma, K. and Stradomska, A. (2005) Modeling vibrational spectra using the self-consistent charge density-functional tight-binding method II: infrared spectra. Journal of Theoretical and Computational Chemistry, 4(1), pp. 639-655. (doi: 10.1142/S0219633605001763)

Abstract

We present an extended self-consistent charge density-functional tight-binding (SCC-DFTB) method that allows for computing vibrational infrared spectra. The extension is based on introducing an additional term in the SCC-DFTB energy formula that describes effectively the interaction of external electric field with molecular electron density distribution. The extended SCC-DFTB method is employed to model vibrational infrared spectra of 16 organic molecules. The calculated spectra are compared to experiment and to spectra obtained with density functional theory. For most of the molecules, the SCC-DFTB method reproduces the experimental spectra in a very satisfactory manner. We discuss the drawbacks and possible applications of this new scheme.

• Item Type: Articles
• Keywords: infrared spectra,self-consistent charge density-functional tight-bi,vibrational frequencies
• Status: Published
• Refereed: Yes
• Glasgow Author(s) Enlighten ID: Stradomska-Szymczak, Dr Anna
• Authors: Witek, H. A., Morokuma, K., and Stradomska, A.
• Subjects: Q Science > QC Physics; Q Science > QD Chemistry
• College/School: College of Science and Engineering > School of Chemistry
• Journal Name: Journal of Theoretical and Computational Chemistry
• Publisher: World Scientific Publishing
• ISSN: 0219-6336
• ISSN (Online): 1793-6888