Variational calculations on the hydrogen molecular ion

الأصل · EN

We present high-precision non-relativistic variational calculations of bound vibrational-rotational state energies for the H₂+ and D₂+ molecular ions in each of the lowest electronic states of Σg, Σᵤ, and Πᵤ symmetry. The calculations are carried out including coupling between Σ and Π states but without using the Born-Oppenheimer or any adiabatic approximation. Convergence studies are presented which indicate that the resulting energies for low-lying levels are accurate to about 10⁻¹³. Our procedure accounts naturally for the lambda-doubling of the Πᵤ state.