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To understand these oscillatory features, we performed full-dimensional wave packet studies. While ab initio ground-state PESs of this system have been reported by several groups (2830), fully coupled PESs of the lowest few electronic states are rare (20, 31). The results reported here were obtained on the most recent coupled PESs determined from high-level ab initio calculations (12), proven to be considerably more accurate than the previous PESs (20). More details of these calculations are provided in the Supplementary Materials. Briefly, the RT coupling was treated using the theoretical approach of Petrongolo (32) and Goldfield et al. (19), as implemented in our recent work (33). The strong Coriolis coupling was included explicitly while neglecting spin-orbit coupling. The photoexcitation was simulated using the Condon approximation by exciting the thermally populated low-lying rotationally excited but vibrationally cold eigenfunctions (labeled Embedded Image) from the ground Embedded Image electronic state PES, up onto the Ã2A′′ state PES according to rigorous selection rules (the use of integer labels for J in this spin doublet system is due to the neglect of spin-orbit coupling) (34). They were then propagated on both coupled electronic states using the Chebyshev propagator (35) until reaching the H + CO dissociation asymptote, where the CO rotational-vibrational state distributions were determined by projecting the wave packet onto asymptotic product-state bases on the Embedded Image state PES (36).

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