Ground state energy, electronic and chemical properties prediction of acenes derivatives for organic electronic: a DFT insight
The ground state energies, energy gaps Egap, HOMO and LUMO energies, electron affinity and ionization potential are calculated at the level of HF/6-311G and DFT-B3LYP/6-311G exchange level and basis set. The results show good agreement when compared with theoretical and the experimental values. It w...
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| Main Authors: | , , |
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| Format: | Conference or Workshop Item |
| Language: | English |
| Published: |
2015
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| Subjects: | |
| Online Access: | http://eprints.utm.my/id/eprint/62249/1/AmiruddinShaari2015_GroundStateEnergyElectronicandChemicalProperties.pdf http://eprints.utm.my/id/eprint/62249/ |
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