دورية أكاديمية
Fully quantum calculations of O2-N2 scattering using a new potential energy surface: Collisional perturbations of the oxygen 118 GHz fine structure line
| العنوان: | Fully quantum calculations of O2-N2 scattering using a new potential energy surface: Collisional perturbations of the oxygen 118 GHz fine structure line |
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| المؤلفون: | Gancewski, M., Jóźwiak, H., Quintas-Sánchez, E., Dawes, R., Thibault, Franck, Wcisło, P. |
| المساهمون: | Nicolaus Copernicus University Toruń, Missouri University of Science and Technology (Missouri S&T), University of Missouri System, Institut de Physique de Rennes (IPR), Université de Rennes (UR)-Centre National de la Recherche Scientifique (CNRS), 42769ZK, U.S. Department of Energy, USDOE: DE-SC0019740, Providence Health Care, PHC: PPN/X/PS/318/2018, Narodowe Centrum Nauki, NCN: 2018/31/B/ST2/00720, Narodowa Agencja Wymiany Akademickiej, NAWA |
| المصدر: | ISSN: 0021-9606. |
| بيانات النشر: | HAL CCSD American Institute of Physics |
| سنة النشر: | 2021 |
| المجموعة: | Université de Rennes 1: Publications scientifiques (HAL) |
| مصطلحات موضوعية: | Potential-energy surfaces, Molecular resonances, Highly accurate, Fine structures, Energy use, Collisional, Atmospheric species, Surface scattering, Spectroscopic analysis, Quantum chemistry, Potential energy surfaces, Potential energy, Calculations, Oxygen, Quantum calculation, Quantum scattering, Spectroscopic studies, Molecules, Molecular physics, Quantum dynamics, Atomic and molecular collisions, [PHYS]Physics [physics] |
| الوصف: | International audience ; A proper description of the collisional perturbation of the shapes of molecular resonances is important for remote spectroscopic studies of the terrestrial atmosphere. Of particular relevance are the collisions between the O2 and N2 molecules—the two most abundant atmospheric species. In this work, we report a new highly accurate potential energy surface and use it for performing the first quantum scattering calculations addressing line shapes for this system. We use it to model the shape of the 118 GHz fine structure line in O2 perturbed by collisions with N2 molecules, a benchmark system for testing our methodology in the case of an active molecule in a spin triplet state. The calculated collisional broadening of the line agrees well with the available experimental data over a wide temperature range relevant for the terrestrial atmosphere. This work constitutes a step toward populating the spectroscopic databases with ab initio line shape parameters for atmospherically relevant systems. © 2021 Author(s). |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| العلاقة: | info:eu-repo/semantics/altIdentifier/pmid/34598560; hal-03420476; https://hal.science/hal-03420476Test; https://hal.science/hal-03420476/documentTest; https://hal.science/hal-03420476/file/gancewski%20et%20al%20-2021%20-%20Fully%20quantum%20calculations%20of%20O2%E2%80%93N2%20scattering.pdfTest; PUBMED: 34598560 |
| DOI: | 10.1063/5.0063006 |
| الإتاحة: | https://doi.org/10.1063/5.0063006Test https://hal.science/hal-03420476Test https://hal.science/hal-03420476/documentTest https://hal.science/hal-03420476/file/gancewski%20et%20al%20-2021%20-%20Fully%20quantum%20calculations%20of%20O2%E2%80%93N2%20scattering.pdfTest |
| حقوق: | info:eu-repo/semantics/OpenAccess |
| رقم الانضمام: | edsbas.12A76CE |
| قاعدة البيانات: | BASE |
| DOI: | 10.1063/5.0063006 |
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