Artículo
Fully atomistic real-time simulations of transient absorption spectroscopy
Bonafé, Franco Paúl
; Hernández, Federico Javier
; Aradi, Bálint; Frauenheim, Thomas; Sanchez, Cristian Gabriel
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
Archivos asociados
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Identificadores
Colecciones
Articulos(INFIQC)
Articulos de INST.DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
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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