Fig. 1: Final vibrational state distributions with various initial conditions. | Nature Communications

Fig. 1: Final vibrational state distributions with various initial conditions.

From: First-principles full-dimensional modelling of vibrational energy transfer of molecule scattering from metal surfaces

Fig. 1: Final vibrational state distributions with various initial conditions.The alternative text for this image may have been generated using AI.

Comparison of experimental final vibrational state distributions27 of vibrationally excited NO scattering from Au(111) with BOMD and IESH results on the revPBE-based FD-PESs, as well as IESH and HEOM results on the revPBE-based two-dimensional (2D)-PESs from ref. 40, for a vi = 3, Ei = 1.08 eV, b vi = 11, Ei = 0.95 eV, and c vi = 16, Ei = 0.52 eV. d–f Similar to (a–c), but for BOMD, IESH, and MDEF(ODF)33 results on the PW91-based FD-PESs. g–i Similar to (a–c), but for IESH and MDEF results on the RST FD-PESs from ref. 37. Note that results are extracted from trajectories with single-bounce and trajectories whose final vibrational states exceed the experimental ranges are excluded. Source data are provided in a Source data file. Results obtained from all trajectories are shown in Supplementary Fig. 6.

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