(Hyper)polarizability of carbon diselenide

George Maroulis (1)

1 Chemistry

We have obtained the static dipole polarizability and hyperpolarizability of carbon diselenide from finite-field Moeller-Plesset and coupled cluster calculations. We have designed a systematic sequence of Gaussian-type basis sets in order to observe clearly the convergence of the calculated values at all levels of theory. Our best results for the mean and anisotropy of the dipole polarizability are α = 75.92 and Δα = 83.53 e2a02Eh-1, respectively, at the equilibrium bond length Re(C-Se) = 1.692169 Angstroem. For the mean hyperpolarizability we report γ = 25.56 x 103 e4a04Eh-3. For the symmetric stretching of the C-Se bond, the derivatives of the above properties at Re are estimated as Dα = 29.0 and DΔα = 51.8 e2a0Eh-1, Dγ = 7.1 x 103 e4a03Eh-3.

Mots clés: Physical Sciences

George Maroulis. (Hyper)polarizability of carbon diselenide. Molecular Physics, 2008, 106 (12-13), pp.1517-1524. ⟨10.1080/00268970802089509⟩. ⟨hal-00513201⟩