First-principles treatments of quantum molecular reaction dynamics have reached the level of quantitative accuracy even in cases with strong non-Born-Oppenheimer effects. This achievement permits the interpretation of puzzling experimental phenomena related to dynamics governed by multiple coupled potential energy surfaces. We present a combined experimental and theoretical study of the photodissociation of formyl radical (HCO). Oscillations observed in the distribution of product states are found to arise from the interference of matter waves-a manifestation analogous to Young's double-slit experiment.
S. Han et al., "Dynamical Interference in the Vibronic Bond Breaking Reaction of HCO," Science Advances, vol. 5, no. 1, American Association for the Advancement of Science (AAAS), Jan 2019.
The definitive version is available at https://doi.org/10.1126/sciadv.aau0582
Center for High Performance Computing Research
Keywords and Phrases
Quantum chemistry, Bond breaking reactions; First principles; Formyl radicals; Molecular reaction dynamics; Non-Born-Oppenheimer effects; Quantitative accuracy; Theoretical study; Young's double slit experiments, Potential energy
International Standard Serial Number (ISSN)
Article - Journal
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01 Jan 2019