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Highly vibrationally and rotationally excited hydrogen molecules are of immense interest for understanding and modeling the physics and chemistry of the cold interstellar medium. Using a sequence of two Stark-induced adiabatic Raman passages, we demonstrate the preparation of rotationally excited D molecules in the fourth excited vibrational level within its ground electronic state. The nearly complete population transfer to the target state is confirmed by observing both the threshold behavior as a function of the laser power and the depletion of the intermediate level. The vibrational excitation reported here opens new possibilities in the study of the much debated four-center reaction between a pair of hydrogen molecules. Additionally, these rovibrationally excited molecules could be potentially used to generate the high-intensity D ion beams considered essential for D-T thermonuclear fusion by enhancing the cross section for dissociative electron attachment by 5 orders of magnitude compared to that of the ground state.
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http://dx.doi.org/10.1021/acs.jpclett.2c01209 | DOI Listing |
J Chem Phys
August 2025
KU Leuven, Department of Chemistry, Celestijnenlaan 200F, 3001 Leuven, Belgium.
In the interstellar medium (ISM), polycylic aromatic hydrocarbons (PAHs) are believed to be an important carbon reservoir, accounting for up to a quarter of all interstellar carbon in our galaxy. This makes the investigation of their potential formation precursors highly relevant in the context of ISM chemistry. This, in turn, includes knowing the abundance of the precursor species.
View Article and Find Full Text PDFJ Chem Phys
August 2025
Université de Bordeaux, ISM, UMR5255, F-33400 Talence, France.
The collision dynamics of hydrogen on tungsten is studied using a combination of classical and quantum molecular dynamics approaches, making use of a multidimensional potential energy surface interpolated from density functional theory energies based on the vdW-DF2 functional. Corrections inspired by a semi-classical model are then introduced to improve the predictions of the classical description. In particular, a refined version of the adiabaticity correction (AC) is developed.
View Article and Find Full Text PDFPhys Chem Chem Phys
August 2025
LSAMA, Department of Physics, Faculty of Sciences, Université Tunis El-Manar, 1060 Tunis, Tunisia.
Carbonyl sulfide OCS(XΣ) is one of the most abundant sulfurated molecules detected in the gas phase toward star-forming regions and plays a major role in interstellar chemistry. Accurate collisional rate coefficients for its rotational excitation with the most abundant colliding species (H) in the ISM are crucial for modeling OCS lines. In this work, we calculate a four-dimensional potential energy surface (4D-PES) of OCS interacting with H using the CCSD(T)-F12 method and the aug-cc-pVTZ basis sets.
View Article and Find Full Text PDFJ Phys Chem A
July 2025
School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025, China.
A set of nonadiabatic potential energy surfaces of the ZnH has been constructed by a diabatization method based on artificial neural network. The calculations of adiabatic quantum dynamics and nonadiabatic quantum dynamics on the Zn(4s S) + H(X∑) → H(S) + ZnH(X∑) reaction were performed based on the newly constructed potential energy surfaces. A comparison of the adiabatic and nonadiabatic dynamics results reveals no substantial differences in their overall trends, indicating that nonadiabatic transitions have minimal influence on the reaction dynamics.
View Article and Find Full Text PDFJ Phys Chem A
July 2025
Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams (Ministry of Education), School of Physics, Dalian University of Technology, Dalian 116024, PR China.
The stereodynamical control of collision partners can profoundly influence the reactive scattering result. This study investigates the stereodynamical control of the Br (P, P) + H ( = 0, = 1) → HBr + H reactions using the time-dependent wave packet method, by manipulating the alignment angle β between the bond axis (described by both the azimuth angle α and polar angle β) of the rotationally excited H molecule and the relative velocity of the collision partners. A two-state model is used for the calculations.
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