APPROXIMATE MOLECULAR ORBITALS: III. THE 1sσ AND 2pπ STATES OF HeH++
Keyword(s):
A combination of Rayleigh–Schrödinger perturbation theory and variational techniques, previously used to calculate the wave functions of the lowest σ and π states of H2+ has been applied to the 1sσ and 2pπ states of HeH++. The accuracy of the resulting approximate wave functions is demonstrated by comparing a number of quantities calculated with them with the corresponding exact values.
2018 ◽
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