ArticleJournal of chemical theory and computation2024
Quantum Mechanical Versus Polarizable Embedding Schemes: A Study of the Xray Absorption Spectra of Aqueous Ammonia and Ammonium.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Quantum Statistical Mechanics of Electronically Open Molecules: Reduced Density Operators.Journal of chemical theory and computation · 2025Article
- Time-Dependent Particle-Breaking Hartree-Fock Model for Electronically Open Molecules.The journal of physical chemistry. A · 2025Article
- Symmetry Breaking around Aqueous Ammonia Revealed in Nitrogen K-edge X-ray Absorption.The journal of physical chemistry letters · 2025Article
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Authors and funding
7 authors.
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Abstract
The X-ray absorption spectra of aqueous ammonia and ammonium are computed using a combination of coupled cluster singles and doubles (CCSD) with different quantum mechanical and molecular mechanical embedding schemes. Specifically, we compare frozen Hartree-Fock (HF) density embedding, polarizable embedding (PE), and polarizable density embedding (PDE). Integrating CCSD with frozen HF density embedding is possible within the CC-in-HF framework, which circumvents the conventional system-size limitations of standard coupled cluster methods. We reveal similarities between PDE and frozen HF density descriptions, while PE spectra differ significantly. By including approximate triple excitations, we also investigate the effect of improving the electronic structure theory. The spectra computed using this approach show an improved intensity ratio compared to CCSD-in-HF. Charge transfer analysis of the excitations shows the local character of the pre-edge and main-edge, while the post-edge is formed by excitations delocalized over the first solvation shell and beyond.
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