Table 2 Total energy, the energy of HOMO and LUMO, energy gap, ionization energy (I, eV), electron affinity (A, eV), absolute electronegativities, (χ, eV), absolute hardness (η, eV), global softness (S, eV−1) chemical potential (π, eV−1of 3 and 5 using B3LYP/6-311G**.

From: Experimental and theoretical studies of linear and non-linear optical properties of novel fused-triazine derivatives for advanced technological applications

Parameter

3

5

ET, a.u

− 2434.98

− 2587.40

EHOMO, a.u

− 0.2274

− 0.2213

ELUMO, a.u

− 0.0904

− 0.0850

Eg, eV

3.7280

3.7089

I, eV

6.1879

6.0219

A, eV

2.4599

2.3130

χ, eV

4.3239

4.1675

η, eV

1.8640

1.8545

S, eV

0.2682

0.2696

π, eV

− 4.3239

− 4.1675

Back to article page