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Full-Dimensional Neural Network Potential Energy Surface for the Photodissociation Dynamics of HNCS in the S band.
J Phys Chem A
January 2025
Institute of Modern Physics, Shaanxi Key Laboratory for Theoretical Physics Frontiers, Northwest University, Xi'an, Shaanxi 710127, China.
The full-dimensional potential energy surface (PES) for the photodissociation of HNCS in the S(″) electronic state has been built up by the neural network method based on more than 48,000 points, which were calculated at the multireference configuration interaction level with Davidson correction using the augmented correlation consistent polarized valence triple-ζ basis set. It was found that two minima, namely, and isomers of HNCS, and seven stationary points exist on the S PES for the three dissociation pathways: HNCS(S) → H + NCS/HNC + S(D)/HN(Δ) + CS(Σ). The dissociation energies of two lowest product channels H + NCS and HNC + S(D) calculated on the PES are in good agreement with experimental results, validating the high accuracy of the PES.
View Article and Find Full Text PDFPopulation transfer between degenerate continuum states impulsive stimulated Raman scattering: application to the control of HOD photofragmentation.
Phys Chem Chem Phys
December 2024
Department of Chemistry, Technical University of Denmark, Kongens Lyngby, Denmark.
Article Synopsis
- - The study introduces a method for controlling the branching ratio in photodissociation reactions, using HOD (a water molecule variant) as an example.
- - It involves using a non-resonant NIR ultrashort laser pulse to induce quantum interference after exciting the molecule electronically, to manipulate the outcomes of the reactions.
- - The research also emphasizes the importance of understanding continuum eigenstates and presents results on how this control alters the production of different reaction products (OD + H and OH + D).
Excited state electronic structure of dimethyl disulfide involved in photodissociation at ∼200 nm.
Phys Chem Chem Phys
September 2024
Combustion Research Facility, Sandia National Laboratories, Livermore, California 94550, USA.
Dimethyl disulfide (DMDS), one of the smallest organic molecules with an S-S bond, serves as a model system for understanding photofragmentation in polypeptides and proteins. Prior studies of DMDS photodissociation excited at ∼266 nm and ∼248 nm have elucidated the mechanisms of S-S and C-S bond cleavage, which involve the lowest excited electronic states S and S. Far less is known about the dissociation mechanisms and electronic structure of relevant excited states of DMDS excited at ∼200 nm.
View Article and Find Full Text PDFIR spectrum of SiHOHSiH: cationic OH⋯HSi dihydrogen bond charge-inverted SiH⋯Si hydrogen bond.
Phys Chem Chem Phys
September 2024
Institut für Optik und Atomare Physik, Technische Universität Berlin, Berlin 10623, Germany.
The low electronegativity of Si gives rise to a variety of nonconventional intermolecular interactions in clusters of silanes and their derivatives, which have not been well characterized yet. Herein, we characterize the structures of various isomers of bare and Ar-tagged SiHOHSiH dimers composed of protonated silanol and silane by infrared photodissociation (IRPD) of mass-selected ions and dispersion-corrected density functional calculations (B3LYP-D3/aug-cc-pVTZ). The analysis of the IRPD spectra recorded in the OH stretch range reveals the competition between two types of nonconventional hydrogen bonds (H-bonds).
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