Two-dimensional, fully numerical molecular calculations

Abstract

Hartree-Fock total and orbital energies, multipole moments and electric field gradients are reported for the title molecules (plus H₂ and HeH⁺) at the experimental bond distance. The total energies are at most a few millihartree below previous STO ones. The orbital energies of LiF deviate up to 0·01 au. The interaction energies of HeLi⁺ (R = 3·5 au) and HeNe (R = 5·25 au) are also calculated. The deuteron field gradient q _D for CH⁺ (and C₆D₆) is discussed. A common trend for q _D, ω_e and R _e along the series OH^-, HF and NeH⁺ is pointed out.