A theoretical approach to calculating the dipole moment function of a diatomic molecule at very small internuclear separations has been suggested. The approach is based on the united-atom model and the LS-coupling approximation. Regularities in the behavior of the dipole moments as functions of the internuclear separation, electronic state, and nuclear charge of the molecule have been found. Wi...

The electrocatalytic N2 reduction reaction (eNRR) is a potential alternative to the Haber–Bosch process for ammonia (NH3) production. Tremendous efforts have been made in eNRR catalyst research promote practical application of eNRR. In this work, by means density functional theory calculations and computational hydrogen electrode model, we evaluated performance 30 single metal atoms supported o...

We present a fast algorithm to calculate Coulomb/exchange integrals of prolate spheroidal electronic orbitals, which are the exact solutions of the single-electron, two-center Schrödinger equation for diatomic molecules. Our approach employs Neumann’s expansion of the Coulomb repulsion 1/jx yj, solves the resulting integrals symbolically in closed form and subsequently performs a numeric Taylor...