Search
Now showing items 1-1 of 1
The limits of the extended hückel theory to calculate the total density of states of medium-sized molecules
(Sociedad Chilena de Química, 2006)
Two medium-sized molecular systems X60 (X=C,N) were analyzed using Extended Hückel, Density Functional and ab initio Hartree-Fock methods. The aim of the work was to test the reliability of the EHT methodology to calculate ...