Related Experiment Video
Updated: Aug 6, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
Quantum scattering of NO A2Σ+ + Ne: Benchmarking the potential energy surface of the collision complex
Luca Craciunescu1, Matthew L Costen1, Martin J Paterson1
1Institute of Chemical Sciences, School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh EH14 4AS, Scotland.
Abstract:
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.
Related Concept Videos
¹H NMR: Complex Splitting
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied first.
The Quantum-Mechanical Model of an Atom
Nuclear Binding Energy
Nuclear Overhauser Enhancement (NOE)
Potential-Energy Criterion for Equilibrium
Bond Dissociation Energy and Activation Energy

