Variational calculations on the hydrogen molecular ion

Details Variational calculations on the hydrogen molecular ion Variational calculations on the hydrogen molecular ion

1998-11-21

arxiv.org/abs/physics/9811043v2

Molecular Physics, vol.97 (1999), p.25

Physics

Atomic Physics

23 pp., RevTeX, epsf.sty, 5 figs. Enhanced data in Table II, dropped 3 figs. from previous version

Scientific paper

10.1080/002689799163884

We present high-precision non-relativistic variational calculations of bound vibrational-rotational state energies for the $H_2^+$ and $D_2^+$ molecular ions in each of the lowest electronic states of $\Sigma_g$, $\Sigma_u$, and $\Pi_u$ symmetry. The calculations are carried out including coupling between $\Sigma$ and $\Pi$ 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 $\Pi_u$ state.

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