2023
DOI: 10.3390/molecules28145319
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Valence and Core Photoelectron Spectra of Aqueous I3− from Multi-Reference Quantum Chemistry

Abstract: The I3− molecule is known to undergo substantial structural reorganization upon solvation by a protic solvent, e.g., water. However, the details of this process are still controversially discussed in the literature. In the present study, we combined experimental and theoretical efforts to disentangle this controversy. The valence (5p), N4,5 (4d), and M4,5 (3d) edge photoelectron spectra were measured in an aqueous solution and computed using high-level multi-reference methods. Our previous publication mainly f… Show more

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