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Variational calculations on the hydrogen molecular ion

J. M. Taylor·Zong-Chao Yan·A. Dalgarno·J. F. Babb
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Abstract

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 $Σ_g$, $Σ_u$, and $Π_u$ 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 $Π_u$ state.

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J. M. Taylor, Zong-Chao Yan, A. Dalgarno, J. F. Babb. 1999-03-11. Variational calculations on the hydrogen molecular ion. https://doi.org/10.1080/002689799163884

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