RHF and DFT study of the optimized molecular structure and atomic charge distribution of pentacene

  • GSM Galadanci
  • E. Ndikilar Chifu
  • AA Safana
  • SA Sabiu

Abstract

Restricted HartreeFock (RHF) and Density Functional Theory (DFT) studies were carried out on the organic semi conductor material Pentacene. 6-31G and 6-31G* basis sets were used to optimize the molecule and compute the charge distribution at both levels of theory. The results show that the Carbon-Hydrogen bonds in the molecule are the shortest and strongest with average bond length of 1 Å. The C-C bonds were the longest and weakest. On the average the bond angles were all above 90 degrees, giving the molecule a fairly symmetric structure. The bulk positive charges in Pentacene were predicted to reside mostly in the Hydrogen atoms and the Carbon atoms were averagely electronegative in this molecule.

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Journal Identifiers


eISSN: 2006-6996
print ISSN: 2006-6996