A new van der Waals potential energy surface (PES) for the NO A2Σ+ + Ne collision complex is reported. This system provides a great test for electronic structure by directly contrasting exact quantum scattering simulations on generated potential energy surfaces with the experiment. The need for a new PES for this system is apparent due to discrepancies in calculated differential cross sections for inelastic rotational scattering on older PESs compared to recent experimental data. We thus perform a detailed benchmarking of the effects of electron correlation, basis set size and type, core correlation, non-Born–Oppenheimer effects, and relativistic effects. Following this, we then construct a new PES and compare time-independent quantum scattering on this new potential to two older ones. Agreement with the experiment is improved on the new PES but still not exact at all scattering energies.
Craciunescu et al. (Thu,) studied this question.
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