Hydrogen molecule-antihydrogen atom potential energy surface and scattering calculations

We have calculated ground state interaction energies for an antihydrogen atom and a hydrogen molecule within the Born–Oppenheimer approximation. Leptonic energies were calculated using a large basis set of explicitly correlated Gaussian functions. Energies were calculated at over 2800 geometries including different proton–proton distances. The energies have been fit to functional forms using a neural network for the short-range interaction which is combined with asymptotic formulas at long range. A two-dimensional rigid rotor and a three-dimensional atom–molecule potential energy surface (PES) have been determined. Rigid-rotor scattering calculations on these surfaces have been carried out using the S-matrix Kohn variational method with a two-dimensional Gaussian basis set. We have calculated cross sections for elastic, rotationally inelastic and annihilation collisions on the two-dimensional PES. This includes the first calculation of leptonic annihilation for this system