J. Chem. Phys. 109, 7176-7184 (1998).
(Received 3 June 1998; accepted 28 July 1998)
An ab initio investigation of the electric field gradient induced birefringence of H2, N2, C2H2 and CH4 is presented. All linear and non-linear optical properties contributing to the induced anisotropy of the refractive index are computed by means of Coupled Cluster Singles and Doubles response theory. For systems of cubic or icosahedral symmetry, the only non-vanishing contribution to the induced birefringence within the semi-classical approach is due to the frequency-dependent dipole-dipole-quadrupole and dipole-dipole-magnetic dipole hyperpolarizabilities. These hyperpolarizabilities are important for accurate experimental determinations of the molecular quadrupole moment from electric field gradient induced birefringence measurements.
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