Atomic and ionic polarizabilities of B, C, N, O, and F

Abstract

AbstractAccurate polarizabilities of atoms and molecules are critical in the treatment of optical and dielectric properties, in the modeling and interpretation of intermolecular interactions, in scattering processes, and in chemical reactivity. In this work we provide a systematic study of the atomic/ionic static dipole polarizabilities of the first‐row elements: B+, B, B−, C2+, C+, C, C−, N2+, N+, N, O2+, O+, O, O−, F2+, F+, F, and F−. We used the CCSD(T) method with a range of large correlation‐consistent basis sets augmented with a series of diffusion functions (x‐aug‐cc‐pVXZ). We discuss the trends in the dependence of dipole polarizability from the basis set size and/or number of diffuse functions and report the recommended values of average dipole polarizabilities for this series. The systematic survey of dipole polarizabilities for ions from boron to fluorine, including the extrapolation to complete basis set limit, is presented for the first time.