(Hyper)polarizability of carbon diselenide

Abstract

The static dipole polarizability and hyperpolarizability of carbon diselenide has been obtained from finite-field Møller-Plesset and coupled cluster calculations. A systematic sequence of Gaussian-type basis sets was designed in order to observe clearly the convergence of the calculated values at all levels of theory. The best results obtained for the mean and anisotropy of the dipole polarizability were α = 75.92 and Δα = 83.53 e²a₀², respectively, at the equilibrium bond length R_e (C–Se) = 1.692169 Å. For the mean hyperpolarizability, γ = 25.56 × 10³ e⁴ . For the symmetric stretching of the C–Se bond, the derivatives of the above properties at R_e were estimated as α = 29.0 and Δα = 51.8 e² a ₀ , γ = 7.1 × 10³ e⁴a₀³.

Keywords:

• quadrupole moment
• hexadecapole moment
• polarizability
• hyperpolarizability
• carbon diselenide