Research Article
Second Harmonic Generation, Electrooptical Pockels Effect, and Static First-Order Hyperpolarizabilities of 2,2′-Bithiophene Conformers: An HF, MP2, and DFT Theoretical Investigation
Table 1
Dipole moments (D), static electronic polarizabilities (a.u.), and first-order hyperpolarizabilities (a.u.) of thiophenea.
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The calculations were performed with the POL basis set on the MP2/6-311G geometries. The values in parentheses refer to the HF/aug-cc-pVTZ computations. Values taken from [23]. Basis set: 6-31G (3d) + pd. Reference [55]. Reference [56]. Reference [57]. Reference [58]. Reference [59]. |