Accurate Born-Oppenheimer potential for HeH+

preprint2012arXivOpen access

Abstract

We demonstrate high accuracy calculations for the HeH+^+ molecule using newly developed analytic formulas for two-center two-electron integrals with exponential functions. The Born-Oppenheimer potential for the ground electronic 1Σ+^1Σ^+ state is obtained in the range of 0.1 -- 60 au with precision of about 10−1210^{-12} au. As an example at the equilibrium distance r=1.463 283r=1.463\,283 au the Born-Oppenheimer potential amounts to −2.978 708 310 771(1)-2.978\,708\,310\,771(1). Obtained results lay the ground for theoretical predictions in HeH+^+ with spectroscopic precision.

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