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Extended Hückel tight-binding approach to electronic excitations

Abstract:

In this work, we propose the application of a self-consistent extended Hückel tight-binding (EHTB) method in the computation of the absorption optical spectrum of molecules within the linear response time dependent density functional formalism. The EHTB approach 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 a computational efficient and reliable tool to study optical properties of a wide variety of molecular systems. © 2008 American Institute of Physics.