AI Article Synopsis
- The study aimed to understand how energy and vibrational relaxation occur in polyatomic molecules due to anharmonicity.
- A generalized version of Marcus electron transfer theory was used to model the energy transport dynamics, along with improvements to existing theoretical frameworks.
- The approach was successfully applied to several molecules, showing that the theoretical results aligned well with experimental findings from relaxation-assisted two-dimensional infrared spectroscopy.
Article Abstract
We attempted to theoretically characterize internal vibrational relaxation and energy relaxation pathways due to anharmonicity in polyatomic molecules. Energy transport dynamics have been modeled based on a generalization of Marcus electron transfer theory. Modifications have been made to our previously developed theory in order to improve the description of internal vibrational dynamics. We applied our method to several molecules studied experimentally by relaxation-assisted two-dimensional infrared spectroscopy (RA 2DIR). The theoretical predictions were found to be consistent with the majority of the experimental data.
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