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Nitrogen K-Edge X-ray Absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster Methods
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Number of Authors: 62021 (English)In: The Journal of Physical Chemistry Letters, E-ISSN 1948-7185, Vol. 12, no 36, p. 8865-8871Article in journal (Refereed) Published
Abstract [en]

The recent development of liquid jet and liquid leaf sample delivery systems allows for accurate measurements of soft X-ray absorption spectra in transmission mode of solutes in a liquid environment. As this type of measurement becomes increasingly accessible, there is a strong need for reliable theoretical methods for assisting in the interpretation of the experimental data. Coupled cluster methods have been extensively developed over the past decade to simulate X-ray absorption in the gas phase. Their performance for solvated species, on the contrary, remains largely unexplored. Here, we investigate the current state of the art of coupled cluster modeling of nitrogen K-edge X-ray absorption of aqueous ammonia and ammonium based on quantum mechanics/molecular mechanics, where both the level of coupled cluster calculations and polarizable embedding are scrutinized. The results are compared to existing experimental data as well as simulations based on transition potential density functional theory.

Place, publisher, year, edition, pages
2021. Vol. 12, no 36, p. 8865-8871
Keywords [en]
Basis sets, Solution chemistry, Chemical calculations, Cluster chemistry, Molecules
National Category
Chemical Sciences Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-197863DOI: 10.1021/acs.jpclett.1c02031ISI: 000697334300022PubMedID: 34498464OAI: oai:DiVA.org:su-197863DiVA, id: diva2:1604358
Available from: 2021-10-19 Created: 2021-10-19 Last updated: 2024-07-04Bibliographically approved

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Reinholdt, PeterKongsted, JacobOdelius, Michael

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