Systematic Investigation of the Reliability of the Frozen Nuclei Approximation for Short-Pulse Excitation: The Example of HCCI(+)

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...

Descripción completa

Detalles Bibliográficos
Autores principales: Jia, Dongming, Yang, Yonggang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2022
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8966390/
https://www.ncbi.nlm.nih.gov/pubmed/35372267
http://dx.doi.org/10.3389/fchem.2022.857348
Descripción
Sumario: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.

Ejemplares similares