The Gaussian Atomic Orbital Multiplied by a Field-Dependent Gauge Phase for the Hydrogen Molecular Ion in Non-aligned Magnetic Fields

We multiply the anisotropic Gaussian atomic orbital by a field-dependent gauge phase to describe the wave function for the hydrogen molecular ion in non-aligned magnetic fields. With the kind of basis set, the convergence of the total energy at the equilibrium distance for the 1 u state is much improved compared to the same atomic orbital without the gauge phase. For 2.35 × 104 ≤ B ≤ 107 T, better total energies of the 1 u state at the corresponding equilibrium are obtained for the deviations 15°–90° of the magnetic field relative to the molecular axis. The result also shows that, there is a transition of the equilibrium configuration from the vertical orientation to the parallel orientation with increasing field strength.