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- Title
RHF AND DFT STUDY OF THE OPTIMIZED MOLECULAR STRUCTURE AND ATOMIC CHARGE DISTRIBUTION OF PENTACENE.
- Authors
Galadanci, G. S. M.; Chifu, E. Ndikilar; Safana, A. A.; Sabiu, S. A
- 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.
- Subjects
PENTACENE; MOLECULAR structure; DENSITY functional theory; WAVE functions; ATOMIC charges; APPROXIMATION theory
- Publication
Bayero Journal of Pure & Applied Sciences, 2015, Vol 8, Issue 2, p68
- ISSN
2006-6996
- Publication type
Article
- DOI
10.4314/bajopas.v8i2.12