Electric properties of the azide ion calculated with a systematic sequence of Gaussian-type basis sets

Abstract

We have designed a sequence of flexible Gaussian-type basis sets for electric property calculations on the azide ion. These basis sets range from [7s5p2d] to [7s5p5d3f2g] size. We have analyzed the performance of these basis sets on calculations of the quadrupole ( Θ), hexadecapole ( Φ) moment, the mean ( α ¯ ) and the anisotropy (Δ α) of the dipole polarizability at the self-consistent field (SCF), second-order Møller–Plesset perturbation theory (MP2) and B3LYP levels of theory. Our evaluation of the quality of these purpose-oriented basis sets bears on their overall performance on the { Θ , Φ , α ¯ , Δ α } collection of properties. Our best values for each property at MP2/[7s5p5d3f2g] are: Θ = - 8.5953 e a 0 2 , Φ = - 7.50 e a 0 4 , α ¯ = 41.74 and Δ α = 38.24 e 2 a 0 2 E h - 1 .