. 2014 Jul 11;5:1016–1030. doi: 10.3762/bjnano.5.115

Table 4.

Wavelength, oscillator strength and character of the most intense optical transition for the four pollutants adsorbed on the catalyst, calculated at TD-DFT/B3LYP/DZVP level in water.

pollutant	λ (nm)	f	character

Ph/Ti₂₄O₅₀H₄	524	0.0002	HOMO→LUMO
	445	0.034	HOMO→LUMO+2
	387	0.038	HOMO→LUMO+13
	345	0.029	HOMO→LUMO+36

BA/Ti₂₄O₅₀H₄	354	0.001	HOMO→LUMO
	348	0.019	HOMO−1→LUMO
	330	0.115	HOMO−1→LUMO+2
	306	0.041	HOMO−1→LUMO+4

pHBA/Ti₂₄O₅₀H₄ (c)	425	0.013	HOMO→LUMO
	396	0.114	HOMO→LUMO+2
	365	0.040	HOMO→LUMO+6
	335	0.055	HOMO→LUMO+13
	303	0.018	HOMO→LUMO+29

SA/Ti₂₄O₅₀H₄ (c&h)	454	0.002	HOMO→LUMO
	428	0.004	HOMO→LUMO+2
	399	0.014	HOMO→LUMO+8
	346	0.047	HOMO→LUMO+19
	319	0.008	HOMO−1→LUMO+6