A COMPARISON OF SEMIEMPIRICAL AND AB INITIO METHODS FOR CALCULATING THE ELECTRONIC STRUCTURE OF C60 AND C70 FULLERENES
The aim of this work is to find a method suitable at least for obtaining the isolated molecule band structure approximated by a Gaussian broadening of the discrete eigenvalues, to apply it for a first scan of bigger and more complex structures. We compared the results of several semiempirical and ab...
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| Autores principales: | , , |
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| Lenguaje: | English |
| Publicado: |
Sociedad Chilena de Química
2003
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| Acceso en línea: | http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000300017 |
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