THE LIMITS OF THE EXTENDED HÜCKEL THEORY TO CALCULATE THE TOTAL DENSITY OF STATES OF MEDIUM-SIZED MOLECULES

Autor: GÓMEZ-JERIA, JUAN SEBASTIÁN

Publikováno v: Journal of the Chilean Chemical Society v.51 n.4 2006
SciELO Chile
CONICYT Chile
instacron:CONICYT
Journal of the Chilean Chemical Society, Volume: 51, Issue: 4, Pages: 1061-1064, Published: DEC 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 the total Density of State

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http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072006000400016