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Variational calculations on the hydrogen molecular ion

Abstract

We present high-precision non-relativistic variational calculations of bound vibrational-rotational state energies for the H2+H_2^+ and D2+D_2^+ molecular ions in each of the lowest electronic states of Σg\Sigma_g, Σu\Sigma_u, and Πu\Pi_u symmetry. The calculations are carried out including coupling between Σ\Sigma and Π\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 10−1310^{-13}. Our procedure accounts naturally for the lambda-doubling of the Πu\Pi_u state.Comment: 23 pp., RevTeX, epsf.sty, 5 figs. Enhanced data in Table II, dropped 3 figs. from previous versio

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    Last time updated on 01/04/2019