THE LIMITS OF THE EXTENDED HÜCKEL THEORY TO CALCULATE THE TOTAL DENSITY OF STATES OF MEDIUM-SIZED MOLECULES
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 States distribution curve. The Extended Hückel method is...
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| Langue: | English |
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Sociedad Chilena de Química
2006
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| Accès en ligne: | http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072006000400016 |
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