Artículo

Fully atomistic real-time simulations of transient absorption spectroscopy

Bonafé, Franco PaúlIcon ; Hernández, Federico JavierIcon ; Aradi, Bálint; Frauenheim, Thomas; Sanchez, Cristian GabrielIcon
Fecha de publicación: 08/2018
Editorial: American Chemical Society
Revista: Journal of Physical Chemistry Letters
e-ISSN: 1948-7185
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:

Resumen

We have implemented an electron-nuclear real-time propagation scheme for the calculation of transient absorption spectra. When this technique is applied to the study of ultrafast dynamics of Soret-excited zinc(II) tetraphenylporphyrin in the subpicosecond time scale, quantum beats in the transient absorption caused by impulsively excited molecular vibrations are observed. The launching mechanism of such vibrations can be regarded as a displacive excitation of the zinc-pyrrole and pyrrole C-C bonds.
Palabras clave: SIMULATION , TIME-RESOLVED , TRANSIENT ABSORPTION , SPECTROSCOPY
 
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/85202
DOI: http://dx.doi.org/10.1021/acs.jpclett.8b01659
URL: https://pubs.acs.org/doi/10.1021/acs.jpclett.8b01659
Colecciones
Articulos(INFIQC)
Articulos de INST.DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Citación
Bonafé, Franco Paúl; Hernández, Federico Javier; Aradi, Bálint; Frauenheim, Thomas; Sanchez, Cristian Gabriel; Fully atomistic real-time simulations of transient absorption spectroscopy; American Chemical Society; Journal of Physical Chemistry Letters; 9; 15; 8-2018; 4355-4359
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