The frequency-dependent polarizability of O2 and the dispersion interaction in dimers containing O2 from a single, double, triple configuration interaction perturbation approach

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Abstract
The frequency-dependent dipole polarizability tensor of the O2 molecule is calculated from effective spectra, that were obtained from a CI-perturbation method. The zeroth-order wave function is a 3Σ−g CI wave function consisting of all single excitations and a selection of double excitations from a reference space. The first-order perturbed wave function is expressed in a basis of all singly excited states and several different sets of doubly and triply excited states selected with different thresholds. We extrapolated the frequency-dependent polarizabilities to zero threshold and we used these polarizabilities to compute the C6 dispersion coefficients and γ6 anisotropy factors for the dimers of O2 with He, Ne, H2, N2, O2, HF, CO, NH3, and H2O.

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