Second Harmonic Generation, Electrooptical Pockels Effect, and Static First-Order Hyperpolarizabilities of 2,2′-Bithiophene Conformers: An HF, MP2, and DFT Theoretical Investigation

Table 3

Static and frequency-dependent (ℏ𝜔=0.04282 a.u.) electronic polarizabilities (a.u.) and first-order hyperpolarizabilities (a.u.) of 2,2′-bithiophene rotamers^a.

	anti-gauche	syn-gauche
⟨𝛼⟩(0;0)	130.46	129.94
⟨𝛼⟩(−𝜔;𝜔)	132.57 (140.15)	131.97 (139.14)
Δ𝛼(0;0)	81.71	78.70
Δ𝛼(−𝜔;𝜔)	84.68 (96.33)	81.43 (92.48)
𝛽𝜇(0;0)	48.7	109.0
𝛽𝜇(−𝜔;𝜔;0)	51.3	116.1
𝛽𝜇(−2𝜔;𝜔;𝜔)	54.7	126.8

aThe calculations were performed at the HF/POL level on the MP2/6-311G** geometries. The values in parentheses refer to the frequency-dependent polarizabilities at ℏ𝜔=0.08564 a.u..