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Factors governing formation from methyl halogens and pseudohalogens.
Nat Commun
January 2025
Department of Chemistry, Michigan State University, East Lansing, Michigan, USA.
The formation of following the double ionization of small organic compounds via a roaming mechanism, which involves the generation of H and subsequent proton abstraction, has recently garnered significant attention. Nonetheless, a cohesive model explaining trends in the yield of characterizing these unimolecular reactions is yet to be established. We report yield and femtosecond time-resolved measurements following the strong-field double ionization of CHX molecules, where X = OD, Cl, NCS, CN, SCN, and I.
View Article and Find Full Text PDFExperimental and theoretical investigation of the Auger electron spectra of isothiocyanic acid, HNCS.
Phys Chem Chem Phys
November 2024
Institut für Physikalische und Theoretische Chemie, Universität Tübingen, Auf der Morgenstelle 18, 72076 Tübingen, Germany.
We investigate isothiocyanic acid, HNCS, by resonant and nonresonant Auger electron spectroscopy at the K-edge of carbon and nitrogen, and the L-edge of sulfur, employing soft X-ray synchrotron radiation. The C1s and N1s ionization energies as well as the S2s and S2p ionization energies are determined and X-ray absorption spectra reveal the transitions from the core to the virtual orbitals. Final states for all normal Auger electron spectra and the resonant ones recorded at the carbon and nitrogen edge are assigned and rationalized with theoretical spectra obtained with a wave-function based protocol.
View Article and Find Full Text PDFAn Orbital Basis Set for Double Photoionization of Atoms and Molecules.
J Chem Theory Comput
October 2024
Department of Chemistry, University of California, Davis, California 95616, United States.
The theoretical treatment of one-photon double photoionization processes has been limited to atoms and diatomic molecules by the challenges posed by large grid-based representations of the double ionized continuum wave function. To provide a path for extensions to polyatomics, an energy-adapted orbital basis approach is demonstrated that reduces the dimensions of such representations and simultaneously allows larger time steps in time-dependent computational descriptions of double ionization. Additionally, an algorithm that exploits the diagonal nature of the two-electron integrals in the grid basis and dramatically accelerates the transformation between grid and orbital representations is presented.
View Article and Find Full Text PDFStrong Electron-Electron-Nuclei Correlations in Two-Photon Double Ionization of H_{2}.
Phys Rev Lett
September 2024
Departamento de Química, Módulo 13, Universidad Autónoma de Madrid (UAM), 28049 Madrid, Spain.
Article Synopsis
- Two-photon double ionization reveals electron correlation, particularly complicated in molecular targets due to nuclear motion influencing electron-electron interactions.
- Momentum-coincident measurements allow researchers to capture a detailed image of how the molecule breaks apart under this ionization process.
- The study emphasizes that even short pulse durations (like 1.5 fs) significantly affect nuclear motion, revealing strong correlations between nuclear and electronic dynamics, leading to unique angular distribution patterns and interferences in electron emissions.
Structure and fragmentation of doubly ionized HNCS.
J Chem Phys
July 2024
University of Gothenburg, Department of Physics, Origovägen 6B, 412 58 Gothenburg, Sweden.
Double ionization spectra of isothiocyanic acid (HNCS) have been measured using multi-electron and multi-ion coincidence techniques combined with high-level theoretical calculations. The adiabatic double ionization energy of HNCS is found at 27.1 ± 0.
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