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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Parametric simulations of hierarchical core–shell MOF materials for direct air capture
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Design and operating considerations for a shell-and-plate, moving packed-bed, particle-to-sCO2 heat exchanger
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Free vibration analysis of singly curved shells using the isogeometric finite strip method
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Highly Sensitive Chemiluminescent Immunoassay of Mycotoxins Using ZIF-8-Derived Yolk-Shell Co Single
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Second-Shell Amino Acid R266 Helps Determine N-Succinylamino Acid Racemase Reaction Specificity in P
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Structure and Dynamics of Water in Polysaccharide (Alginate) Solutions and Gels Explained by the Core–Shell Model
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Structure and Stability of Core–Shell Cu–Pt Nanoparticles for Catalytic Applications
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Charge Transport and Magneto-Responsive Properties of Open-Shell Single Crystals
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Local Structural Distortions and Failure of the Surface-Stress "Core-Shell" Model in Brookite Titania Nanorods
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Intruder Peak-Free Transient Inner-Shell Spectra Using Real-Time Simulations
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Interplay of Open-Shell Spin-Coupling and Jahn–Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy
Here we report a theoretical investigation and elucidation of the X-ray absorption spectra of neutral benzene and of the benzene cation. The generation of the cation by multiphoton ultraviolet (UV) ionization and the measurement of the carbon K-edge spectra of both species using a table-top high-harmonic generation source are described in the companion experimental paper. We show that the 1sC → π transition serves as a sensitive signature of the transient cation formation, as it occurs outside of the spectral window of the parent neutral species. Moreover, the presence of the unpaired (spectator) electron in the π-subshell of the cation and the high symmetry of the system result in significant differences relative to neutral benzene in the spectral features associated with the 1sC → π* transitions. High-level calculations using equation-of-motion coupled-cluster theory provide the interpretation of the experimental spectra and insight into the electronic structure of benzene and its cation. The prominent split structure of the 1sC → π* band of the cation is attributed to the interplay between the coupling of the core → π* excitation with the unpaired electron in the π-subshell and the Jahn–Teller distortion. The calculations attribute most of the splitting (~1–1.2 eV) to the spin coupling, which is visible already at the Franck–Condon structure, and we estimate the additional splitting due to structural relaxation to be around ~0.1–0.2 eV. These results suggest that X-ray absorption with increased resolution might be able to disentangle electronic and structural aspects of the Jahn–Teller effect in the benzene cation.