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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


Reinholdt, Peter; Vidal, Marta L; Kongsted, Jacob; Iannuzzi, Marcella; Coriani, Sonia; Odelius, Michael (2021). Nitrogen K-Edge X-ray Absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster Methods. Journal of Physical Chemistry Letters, 12(36):8865-8871.

Abstract

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.

Abstract

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.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Scopus Subject Areas:Physical Sciences > General Materials Science
Physical Sciences > Physical and Theoretical Chemistry
Uncontrolled Keywords:General Materials Science, Physical and Theoretical Chemistry
Language:English
Date:16 September 2021
Deposited On:15 Nov 2021 09:35
Last Modified:27 Jan 2022 08:44
Publisher:American Chemical Society (ACS)
ISSN:1948-7185
OA Status:Hybrid
Free access at:Publisher DOI. An embargo period may apply.
Publisher DOI:https://doi.org/10.1021/acs.jpclett.1c02031
Project Information:
  • : FunderH2020
  • : Grant ID765739
  • : Project TitleCOSINE - Training network for COmputational Spectroscopy In Natural sciences and Engineering
  • : FunderH2020
  • : Grant ID860553
  • : Project TitleSMART-X - Study of carrier transport in MAterials by time-Resolved specTroscopy with ultrashort soft X-ray light
  • : FunderDanish e-Infrastructure Cooperation
  • : Grant ID
  • : Project Title
  • : FunderSwedish National Infrastructure for Computing
  • : Grant ID
  • : Project Title
  • : FunderSwedish National Supercomputer Center
  • : Grant ID
  • : Project Title
  • : FunderChalmers Centre for Computational Science and Engineering
  • : Grant ID
  • : Project Title
  • Content: Published Version
  • Licence: Creative Commons: Attribution 4.0 International (CC BY 4.0)