One-Center Wavefunction for the Ground State of the HeH+ Molecular Ion

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Abstract
The HeH+ molecular ion is a member of that class of diatomic hydride molecular ions which are one‐center systems at R=0 and at R=∞. The total electronic energy of the ground state of HeH+ has been calculated over a wide range of R with a 30‐term orbital product wavefunction centered on the helium nucleus. The results are compared with a James and Coolidge‐type calculation and with a two‐center orbital product calculation. The results in the order Evett, Anex, and present calculation are Re=1.432, 1.446, 1.464 a.u.; ωe=3600, 3378, 3184 cm—1; and E(R=1.4 a.u.)=—2.9730, —2.9742, —2.9691 a.u. The energy of the present calculation is the lowest for R greater than about 2 a.u. and is lower than the classical polarization energy for 2<R4 a.u. the one‐center interaction energies [E(R)—E(∞)] lie quite close to the classical polarization energies.
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