Structure factors for tunneling ionization rates of diatomic molecules

Within the leading-order, single-active-electron, and frozen-nuclei approximation of the weak-field asymptotic theory, the rate of tunneling ionization of a molecule in an external static uniform electric field is determined by the structure factor for the highest occupied molecular orbital. We present the results of systematic calculations of structure factors for 40 homonuclear and heteronuclear diatomic molecules by the Hartree-Fock method using a numerical grid-based approach implemented in the program X2DHF. (C) 2015 Elsevier Inc. All rights reserved.