4.

Calculate the HOMO-LUMO energy difference (in nm) and compare the values of the PB method
and the experimental value. Then, calculated the UV/VIS spectrum of the cyanine(k=) using the TD-
SCF method. Comment on the comparison.

HOMO-LUMO energy difference = E Lumo – E Homo

= - 0.23434 a.u.-(- 0.41384 a.u.)

= 0.1795 a.u.
1𝐽
= 0.1795 a.u. x 2.2937 𝑥 1017 𝑎.𝑢.

= 7.8258 x 10−19 J
ℎ𝑐 (6.626 𝑥 10−34 𝐽𝑠)(2.998 𝑥 108 𝑚𝑠 −1 )
Λ = ∆𝐸 = 7.8258 𝑥 10−19 𝐽

≈ 2.538 𝑥 10−7 𝑚
= 253.8 nm