Improving potential energy surfaces using measured Feshbach resonance states

Area of Science:

• Computational Chemistry
• Molecular Dynamics
• Quantum Mechanics

Background:

• Potential energy surfaces (PESs) govern molecular system dynamics but are computationally expensive to derive accurately.
• Current methods limit precise predictions to small molecules due to computational scaling limitations.

Purpose of the Study:

• To introduce a novel physics-informed approach for enhancing and evaluating potential energy surfaces (PESs).
• To improve the accuracy of PESs by incorporating experimental data through linear coordinate transformations.

Main Methods:

• Developed a 'morphing' technique to modify PESs using linear coordinate transformations.
• Applied the method to the He - H₂⁺ complex, utilizing experimental Feshbach resonance (FR) data.
• Assessed PES quality across three quantum chemistry levels.

Main Results:

• The morphing approach successfully improved peak positions and intensities in energy distributions.
• Demonstrated enhanced accuracy for the He - H₂⁺ system's PES.
• Identified sensitivity of observables primarily to the long-range portion of the PES.

Conclusions:

• The physics-informed morphing method offers a viable strategy for refining PESs.
• Experimental data integration significantly improves the predictive power of theoretical models.
• This technique holds promise for more accurate molecular dynamics simulations.