Accurate Born-Oppenheimer potential for HeH+
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 1+ state is obtained in the range of 0.1 -- 60 au with precision of about 10-12 au. As an example at the equilibrium distance r=1.463\,283 au the Born-Oppenheimer potential amounts to -2.978\,708\,310\,771(1). Obtained results lay the ground for theoretical predictions in HeH+ with spectroscopic precision.
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