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Home  >  Transactions OF NAMP VOL1

6. Modeling the Geometric Properties and Homo-Lumo Energy Band Gap of the Molecule Anthracene by Chifu E. Ndikilar, L.S. Taura, Sabiu Said A and Geh W. Ejuh Transactions of NAMP (November, 2015) Vol. 1 pp 51 – 58
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Abstract

The molecular geometry (optimized bond lengths and angles) of Anthraceneis examined using ab- initio Quantum Chemical calculations at the Restricted Hartree-Fock (RHF) level of theory by employing four medium size basis sets. Density functional calculations at the Becke3LYP (B3LYP) are carried out using the same basis sets for inclusion of electron correlation. The energy band gap in each case is obtained from the computation of the energies of the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO). At all levels of theory, the band gap energies are less than one, thus showing that the molecule is a very good semi-conductor material. Inclusion of electron correlation increases the values of the band gap. The B3LYPvalues are in agreement with the experimental values.

Keywords: RHF, DFT, LUMO, HUMO, Anthracene, semiconductor.

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