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In this work we quantitatively study the reliability of the frozen nuclei approximation for ultrafast dynamics. Specifically we study laser excitation of HCCI+ from its ground state to the first… Click to show full abstract
In this work we quantitatively study the reliability of the frozen nuclei approximation for ultrafast dynamics. Specifically we study laser excitation of HCCI+ from its ground state to the first electronically excited state. The population of the first excited state is obtained by both the frozen nuclei approximation and by multidimensional nuclear dynamics. Detailed comparison of the results by the two methods are performed to provide quantitative criteria for the reliability of the frozen nuclei approximation for this system.
Journal Title: Frontiers in Chemistry
Year Published: 2022
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