The S(D) + D → SD + D reaction is a prototype insertion chemical reaction that involves spin-orbit interactions in the exit channel. In this work, we report spin-orbit state-resolved differential cross sections (DCSs) of this reaction obtained by crossed beam experiments at collision energies of 266.2 and 206.5 cm. The DCSs of specific rovibrational states exhibit a slight preference for forward scattering. When integrated over all rotational quantum states within each spin-orbit manifold, the total angular distributions of the two manifolds show nearly forward-backward symmetry, indicating that the deep well responsible for the long-living complex-forming mechanism predominates the entire reaction dynamics. Moreover, significant spin-orbit preference was observed at rotational quantum number > 9 in the vibrationally ground state of SD products. It was also observed that SD products in the vibrationally excited state ' = 1 prefer to populate in the Π manifold, with the Π/Π ratio of 15.8 and 25.2 at collision energies of 266.2 and 206.5 cm, respectively. The experimental spin-orbit state-resolved DCSs obtained in this work will be of great importance for developing an accurate diabatic theory that includes spin-orbit interactions for this title reaction.
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http://dx.doi.org/10.1021/acs.jpca.4c06605 | DOI Listing |
J Phys Chem A
December 2024
Department of Chemistry, University of Missouri, Columbia, Missouri 65211, United States.
State-to-state spin-orbit changing collisions of vibrationally excited nitric oxide (NO) with argon (Ar) were studied across a wide collision energy range from 3.5 to 11,200 cm (0.43 meV to 1.
View Article and Find Full Text PDFJ Phys Chem A
November 2024
State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, Liaoning 116023, China.
The S(D) + D → SD + D reaction is a prototype insertion chemical reaction that involves spin-orbit interactions in the exit channel. In this work, we report spin-orbit state-resolved differential cross sections (DCSs) of this reaction obtained by crossed beam experiments at collision energies of 266.2 and 206.
View Article and Find Full Text PDFJ Phys Chem A
June 2024
State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.
The reaction of H + Cl → HCl + Cl plays a crucial role in various fields. However, no previous study has investigated this reaction using accurate quantum mechanical methods. In this paper, we construct a global potential energy surface (PES) using the neural network method with more than 20,000 energies obtained by the MRCI-F12+Q method with the aug-cc-pV5Z basis and extrapolated to the complete basis set limit.
View Article and Find Full Text PDFJ Chem Phys
May 2024
Graduate School of Science, Nagoya University, Furo-cho, Chikusa, Nagoya, Aichi 464-8602, Japan.
The dissociative double ionization of CH3I and CH2I2 irradiated with extreme ultraviolet light at hv = 100 eV is investigated by multi-electron-ion coincidence spectroscopy using a magnetic bottle type electron spectrometer. The spin-orbit state-resolved Auger electron spectra for the I 4d core-hole states, (I 4d3/2)-1 and (I 4d5/2)-1, provide clear identifications of electronic states of CH3I2+ and CH2I22+. The dominant ion species produced after the double ionization correlate with the Auger electron energy, showing that different fragmentation pathways are open depending on the electronic states populated by the Auger decay.
View Article and Find Full Text PDFJ Chem Phys
April 2024
Department of Physics and State Key Laboratory of Low-Dimensional Quantum Physics, Tsinghua University, Beijing 100084, China.
We have determined the bond dissociation energy of O2 by measuring fully state-to-state resolved threshold fragment yield spectra in the XUV energy region, O2X3Σg-,N″,J″→O(PJ3)+O(S1o3)/O(S2o5). Our results have yielded a bond dissociation energy value of 41 269.19 ± 0.
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