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 ${}^1{\Sigma }^{+}$ 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 $r=1.463283$ au the Born-Oppenheimer potential amounts to $-2.978708310771(1)$. Obtained results lay the ground for theoretical predictions in HeH${}^{+}$ with spectroscopic precision.

7 pages

References in corpus (2)

• Born-Oppenheimer potential for H${}_2$
• Two-center two-electron integrals with exponential functions

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