Quantum state-to-state study for (H−(D−),HD) collisions on two potential energy surfaces
| العنوان: | Quantum state-to-state study for (H−(D−),HD) collisions on two potential energy surfaces |
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| المؤلفون: | Jilin Wei, Wenliang Li, Chuanliang Li, Xuanbing Qiu, Guqing Guo, Xiaohu He, Huiyan Meng |
| المصدر: | Physical Chemistry Chemical Physics. 21:7196-7207 |
| بيانات النشر: | Royal Society of Chemistry (RSC), 2019. |
| سنة النشر: | 2019 |
| مصطلحات موضوعية: | Physics, Range (particle radiation), Forward scatter, Scattering, Ab initio, General Physics and Astronomy, 02 engineering and technology, Rotational–vibrational spectroscopy, 010402 general chemistry, 021001 nanoscience & nanotechnology, Collision, 01 natural sciences, Potential energy, 0104 chemical sciences, Physical and Theoretical Chemistry, Impact parameter, Atomic physics, 0210 nano-technology |
| الوصف: | Quantum time-dependent wave-packet calculations have been carried out to explore the state-to-state dynamics of the ion–molecule (H−(D−),HD) collisions on two accurate ab initio potential energy surfaces in the collision energy range 0.2–1.2 eV. Total and final state-resolved integral and differential cross sections are elaborated in detail. The differential cross sections vary substantially with the collision energy, turning from predominantly backward-scattering at low collision energies to forward and sideways scattering bias at relatively high collision energies. The rebound, stripping and time-delayed mechanisms are found to be possible in (H−(D−),HD) collisions. A set of quasi-classical trajectory calculations were performed, and the results indicate that the backward-scattering peak is caused by the low impact parameter trajectories, while the trajectories of high impact parameter are responsible for the forward scattering. A set of representative state-to-state differential cross sections at collision energies 0.6 and 1.2 eV are also presented. Different reaction mechanisms are dominant in (H−(D−),HD) collisions at different collision energies, resulting in different product rovibrational state distributions. The differences between the dynamics results based on the two potential energy surfaces are also discussed. |
| تدمد: | 1463-9084 1463-9076 |
| DOI: | 10.1039/c8cp07824f |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::34da34853930a37029e7851973f9a959 https://doi.org/10.1039/c8cp07824f |
| Rights: | CLOSED |
| رقم الانضمام: | edsair.doi...........34da34853930a37029e7851973f9a959 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 14639084 14639076 |
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| DOI: | 10.1039/c8cp07824f |