A data-driven approach to determine dipole moments of diatomic molecules

Abstract

We present a data-driven approach for the prediction of the electric dipole moment of diatomic molecules, which is one of the most relevant molecular properties. In particular, we apply Gaussian process regression to a novel dataset to show that dipole moments of diatomic molecules can be learned, and hence predicted, with a relative error ≲5%. The dataset contains the dipole moment of 162 diatomic molecules, the most exhaustive and unbiased dataset of dipole moments up to date. Our findings show that the dipole moment of diatomic molecules depends on atomic properties of the constituents atoms: electron affinity and ionization potential, as well as on (a feature related to) the first derivative of the electronic kinetic energy at the equilibrium distance.