Take a sneak peek at the new NIST.gov and let us know what you think!
(Please note: some content may not be complete on the beta site.).
NIST Authors in Bold
|Author(s):||Luis C. Rincon; Anwar Hasmy-Aguilar; Carlos A. Gonzalez; Rafael Almeida;|
|Title:||Extended Huckel Tight-Binding Approach to Electronic Excitations|
|Published:||July 25, 2008|
|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|
|Keywords:||Tight Binding, Density Functional Theory, Time Dependent, Extended Huckel Tight Binding, Absorption Spectra.|
|PDF version:||Click here to retrieve PDF version of paper (189KB)|