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Vibronic Dynamics of Photodissociating ICN from Simulations of Ultrafast X-Ray Absorption Spectroscopy.

ABSTRACT: 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 ?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.

SUBMITTER: Morzan UN

PROVIDER: S-EPMC7693200 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature

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Vibronic Dynamics of Photodissociating ICN from Simulations of Ultrafast X-Ray Absorption Spectroscopy.

Morzan Uriel N UN Videla Pablo E PE Soley Micheline B MB Nibbering Erik T J ETJ Batista Victor S VS

Angewandte Chemie (International ed. in English) 20200831 45

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 Π1 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 ...[more]

PMID: 32691867

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