Discrimination of Excited States of Acetylacetone through Theoretical Molecular-Frame Photoelectron Angular Distributions

Ponzi, Aurora; Sapunar, Marin; Došlić, Nađa; Decleva, Piero (2022) Discrimination of Excited States of Acetylacetone through Theoretical Molecular-Frame Photoelectron Angular Distributions. Molecules, 27 (6). ISSN 1420-3049

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Abstract

Photoelectron angular distribution (PAD) in the laboratory frame for randomly oriented molecules is typically described by a single anisotropy parameter, the so-called asymmetry parameter. However, especially from a theoretical perspective, it is more natural to consider molecular photoionization by using a molecular frame. The molecular frame PADs (MFPADs) may be used to extract information about the electronic structure of the system studied. In particular, they are very sensitive to the nature of the final state, which is embodied in the corresponding Dyson orbital. In our previous work on acetylacetone, a prototype system for studying intra-molecular hydrogen bond interactions, we followed the dynamics of the excited states involved in the photoexcitation–deexcitation process of this molecule. It remains to be explored the possibility of discriminating between different excited states through the MFPAD profiles.

Item Type:	Article
Uncontrolled Keywords:	acetylacetone ; excited ; mfpads ; photodynamics ; photoelectron angular distribution ; photoionization
Subjects:	NATURAL SCIENCES > Chemistry
Divisions:	Division of Physical Chemistry
Projects:	Project title Project leader Project code Project type Efekt kvantnog tuneliranja: dinamika molekula s kvantnim jezgrama Cvitaš, Marko Tomislav IP-2020-02-9932 HRZZ
Depositing User:	Marin Sapunar
Date Deposited:	16 Aug 2022 12:30
URI:	http://fulir.irb.hr/id/eprint/7510
DOI:	10.3390/molecules27061811

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