Coupled-perturbed Hartree–Fock theory for infinite periodic systems: Calculation of static electric properties of (LiH)n, (FH)n, (H2O)n, (–CNH–)n, and (–CH=CH–)n

摘要: Previously we have shown how to obtain the electric properties of a polymer or other periodic system at coupled Hartree–Fock level by direct, analytical calculation rather than extrapolation oligomer results. Here add computationally simpler noniterative formulas and test methodology for longitudinal dipole moment (μ), polarizability (α), first hyperpolarizability (β), second (γ) five quasilinear polymers: (LiH)n, (FH)n, (H2O)n, trans-polymethineimine (–CNH–)n, trans-polyacetylene (–CH=CH–)n. The values are in good agreement with large-oligomer calculations. In this connection role phase factors, particularly determining moment, is elucidated. We now position include electron correlation using methods analogous those employed molecular systems.