λ
(nm)
E (eV)
(
f
)
Major contribution
Assignment
Region
Bands
Gas
1415.2
0.876
0.003
H®L (95%)
n→ σ*
IR-Visible
B-band
1211.3
1.023
0.00
H®L (90%)
n→ σ*
1193.3
1.038
0.001
H®L (88%)
n→ σ*
DMSO
1149.1
1.078
0.004
H®L (94%)
n→ σ*
IR-Visible
B-band
1014.6
1.222
0.00
H®L (92%)
n→ σ*
1013.2
1.223
0.004
H®L (88%)
n→ σ*
Methanol
1151.9
1.076
0.00
H®L (94%)
n→ σ*
IR-Visible
B-band
1016.5
1.219
0.00
H®L (92%)
n→ σ*
1014.6
1.222
0.004
H®L (88%)
n→ σ*
Table 7:
Theoretical electronic absorption spectra of In2O3 (absorption wavelength λ (nm), excitation energies E (eV) and oscillator strengths (f) using TD-DFT/ B3LYP/3-21G (d,p) method in DMSO, Methanol and gas phase.
