Abstract
The dipole polarizability(α) and second dipole hyperpolarizability(γ) tensors are calculated for the ground state of ethyne (HCCH). An extensive basis set study is carried out at the finite-field self-consistent-field level. Accurate results based on the finite-field coupled-cluster double excitation model (commonly known as CCD) are also calculated. Electron correlation lowers the isotropic averages ᾱ and γ̄ by only 3.4% and 1.8%, respectively, although the components of the γ tensor are affected by amounts up to 13%. The CCD values of ᾱ≂ 22.52 e2a20E−1h and the anisotropy Δα≂11.58 e2a20 E−1h agree well with experimental measurements. A CCD value of γ̄ ≂ 5.31×103 e4a40E−3h is obtained but a meaningful comparison with experiment is not possible. Further measurements of the second-dipole hyperpolarizability are definitely needed.
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