INVESTIGATION OF ELECTRONIC PROPERTIES OF POLY(DEAMST0.70-CO-BMA) COPOLYMER: AB-INITIO APPROACH

Abstract

The theoretical molecular structure of Poly (DEAMSt0.70-co-BMA) copolymer molecule was performed by using the Gaussian 09 program. For the theoretical calculations, the Hartree-Fock (HF) theory with 6-31G (6D, 7F) basic set was used. In addition, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) energies, the electronic properties (total energy, electronegativity, chemical hardness and softness) were investigated.

Keywords

• Hartree-Fock (HF) theory,HOMO and LOMO energies

References

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