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Extended Huckel Tight-Binding Approach to Electronic Excitations

Published

Author(s)

Luis C. Rincon, Anwar Hasmy-Aguilar, Carlos A. Gonzalez, Rafael Almeida

Abstract

In this work we propose the application of a self-consistent Extended Huckel Tight Binding method in the computation of the absorption optical spectrum of molecules within the linear response time dependent Density Functional formalism. The Extended Huckel Tight Binding approach (EHTB) is presented as an approximation to the Kohn-Sham energy functional. The method is applied to the computation of excitation energies and oscillator strengths of benzene, pyridine, naphthalene, diazines, and the fullerenes: C60(Ih), C70(D5h) and C80(D2). The very good agreement with experimental data is very encouraging and suggests the possibility of using the EHTB as an computational efficient and reliable tool to study optical properties of a wide variety of molecular systems.
Citation
Journal of Chemical Physics
Volume
129
Issue
4

Keywords

Tight Binding, Density Functional Theory, Time Dependent, Extended Huckel Tight Binding, Absorption Spectra.

Citation

Rincon, L. , Hasmy-Aguilar, A. , Gonzalez, C. and Almeida, R. (2008), Extended Huckel Tight-Binding Approach to Electronic Excitations, Journal of Chemical Physics, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=832244 (Accessed November 28, 2021)
Created July 25, 2008, Updated February 17, 2017