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Experimental observations of multi-quantum relaxation of highly vibrationallyexcited NO scattering from Au(111) are a benchmark for the breakdown ofBorn-Oppenheimer approximation in molecule-surface systems. This remarkablevibrational inelasticity was long thought to be almost exclusively mediated byelectron transfer; but, no theories have quantitatively reproduced variousexperimental data. This was suggested to be due to errors in the adiabaticpotential energy surface (PES) used in those studies. Here, we investigateelectronically adiabatic molecular dynamics of this system with a globallyaccurate high dimensional PES, newly developed with neural networks from firstprinciples. The NO vibrational energy loss is much larger than that on earlieradiabatic PES. Additionally, the translational inelasticity and translationalenergy dependence of vibrational inelasticity are also more accuratelyreproduced. There is reason to be optimistic that electronically nonadiabatictheories using this adiabatic PES as a starting point might accuratelyreproduce experimental results on this important system.

Strong Vibrational Relaxation of NO Scattered from Au(111): Importance of an Accurate Adiabatic Potential Energy Surface