A b i n i t i o calculation of spectroscopic properties for the HLiH− ion in the X 1Σ+g state

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Abstract
Near equilibrium three-dimensional potential energy and electric dipole moment surfaces of the bound negative ion HLiH− were calculated from highly correlated CEPA electronic wave functions. The HLiH− ion is linear with Re=1.743 Å. From the potential energy surface the anharmonic vibration–rotation term values were calculated variationally and by perturbation theory. The fundamental vibrational transitions in HLiH− are predicted to lie at ν1(J=0)=1014 cm−1, ν2(J=1)=429 cm−1, ν3(J=0)=1079 cm−1. The D0 dissociation energy relative to the LiH+H− asymptote is calculated to be 2.34 eV, the vertical electron detachment energy to be 3.10 eV. The components of the electric dipole moment surface are given analytically.

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