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Vibronic Dynamics of Photodissociating ICN from Simulations of Ultrafast X‐Ray Absorption Spectroscopy
Ultrafast UV‐pump/soft‐X‐ray‐probe spectroscopy is a subject of great interest since it can provide detailed information about dynamical photochemical processes with ultrafast resolution and atomic specificity. Here, we focus on the photodissociation of ICN in the (1)Π(1) excited state, with emphasi...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
John Wiley and Sons Inc.
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7693200/ https://www.ncbi.nlm.nih.gov/pubmed/32691867 http://dx.doi.org/10.1002/anie.202007192 |
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author | Morzan, Uriel N. Videla, Pablo E. Soley, Micheline B. Nibbering, Erik T. J. Batista, Victor S. |
author_facet | Morzan, Uriel N. Videla, Pablo E. Soley, Micheline B. Nibbering, Erik T. J. Batista, Victor S. |
author_sort | Morzan, Uriel N. |
collection | PubMed |
description | Ultrafast UV‐pump/soft‐X‐ray‐probe spectroscopy is a subject of great interest since it can provide detailed information about dynamical photochemical processes with ultrafast resolution and atomic specificity. Here, we focus on the photodissociation of ICN in the (1)Π(1) excited state, with emphasis on the transient response in the soft‐X‐ray spectral region as described by the ab initio spectral lineshape averaged over the nuclear wavepacket probability density. We find that the carbon K‐edge spectral region reveals a rich transient response that provides direct insights into the dynamics of frontier orbitals during the I−CN bond cleavage process. The simulated UV‐pump/soft‐X‐ray‐probe spectra exhibit detailed dynamical information, including a time‐domain signature for coherent vibration associated with the photogenerated CN fragment. |
format | Online Article Text |
id | pubmed-7693200 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | John Wiley and Sons Inc. |
record_format | MEDLINE/PubMed |
spelling | pubmed-76932002020-12-11 Vibronic Dynamics of Photodissociating ICN from Simulations of Ultrafast X‐Ray Absorption Spectroscopy Morzan, Uriel N. Videla, Pablo E. Soley, Micheline B. Nibbering, Erik T. J. Batista, Victor S. Angew Chem Int Ed Engl Research Articles Ultrafast UV‐pump/soft‐X‐ray‐probe spectroscopy is a subject of great interest since it can provide detailed information about dynamical photochemical processes with ultrafast resolution and atomic specificity. Here, we focus on the photodissociation of ICN in the (1)Π(1) excited state, with emphasis on the transient response in the soft‐X‐ray spectral region as described by the ab initio spectral lineshape averaged over the nuclear wavepacket probability density. We find that the carbon K‐edge spectral region reveals a rich transient response that provides direct insights into the dynamics of frontier orbitals during the I−CN bond cleavage process. The simulated UV‐pump/soft‐X‐ray‐probe spectra exhibit detailed dynamical information, including a time‐domain signature for coherent vibration associated with the photogenerated CN fragment. John Wiley and Sons Inc. 2020-08-31 2020-11-02 /pmc/articles/PMC7693200/ /pubmed/32691867 http://dx.doi.org/10.1002/anie.202007192 Text en © 2020 The Authors. Published by Wiley-VCH GmbH This is an open access article under the terms of the http://creativecommons.org/licenses/by/4.0/ License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited. |
spellingShingle | Research Articles Morzan, Uriel N. Videla, Pablo E. Soley, Micheline B. Nibbering, Erik T. J. Batista, Victor S. Vibronic Dynamics of Photodissociating ICN from Simulations of Ultrafast X‐Ray Absorption Spectroscopy |
title | Vibronic Dynamics of Photodissociating ICN from Simulations of Ultrafast X‐Ray Absorption Spectroscopy |
title_full | Vibronic Dynamics of Photodissociating ICN from Simulations of Ultrafast X‐Ray Absorption Spectroscopy |
title_fullStr | Vibronic Dynamics of Photodissociating ICN from Simulations of Ultrafast X‐Ray Absorption Spectroscopy |
title_full_unstemmed | Vibronic Dynamics of Photodissociating ICN from Simulations of Ultrafast X‐Ray Absorption Spectroscopy |
title_short | Vibronic Dynamics of Photodissociating ICN from Simulations of Ultrafast X‐Ray Absorption Spectroscopy |
title_sort | vibronic dynamics of photodissociating icn from simulations of ultrafast x‐ray absorption spectroscopy |
topic | Research Articles |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7693200/ https://www.ncbi.nlm.nih.gov/pubmed/32691867 http://dx.doi.org/10.1002/anie.202007192 |
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