Variational calculations on the hydrogen molecular ion

20 July 1999

journal article
research article
Published by Taylor & Francis in Molecular Physics

Vol. 97 (1) , 25-33
https://doi.org/10.1080/00268979909482806

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.

Keywords

BORN OPPENHEIMER

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