Extended Hückel tight-binding approach to electronic excitations

Luis Rincón, Anwar Hasmy, Carlos A. Gonzalez, Rafael Almeida

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

12 Citas (Scopus)


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.

Idioma originalInglés
Número de artículo044107
PublicaciónJournal of Chemical Physics
EstadoPublicada - 2008
Publicado de forma externa


Profundice en los temas de investigación de 'Extended Hückel tight-binding approach to electronic excitations'. En conjunto forman una huella única.

Citar esto