Table 3. Calculated Characteristics of the Adsorbent, UO₂²⁺ Ion, and Their Complex^a.

	q	Eb, eV	HOMO, eV	LUMO, eV	η, eV	χ, eV	ω, eV	ω–, eV	ω+, eV	ΔEb-d	D, Debye
adsorbent	0		–4.17	–2.40	1.77	3.28	3.04	7.84	4.56	–0.44	3.78
UO22+ ion	+2		–25.23	–21.13	4.10	23.1	65.5	142.89	119.71	–1.02	0.00
complex	+2	12.07	–11.63	–10.11	1.52	10.8	38.8	24.32	72.39	–0.38	10.20

^aAdsorption energy E_b was calculated as E_b = E(adsorbent) + E(UO₂²⁺ ion) – E(complex).