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

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.