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Quantum-classical rate coefficients for O2 + N2 inelastic collisions with very high vibrational levels

文献类型：期刊论文

作者Yang, Jiawei1,5,6; Hong QZ(洪启臻)1; Bartolomei, Massimiliano7; Pirani, Fernando2; Coletti, Cecilia3; Sun QH(孙泉华)1,4; Li, Jun5,6
刊名PHYSICAL REVIEW A
出版日期2025-03-06
卷号111期号:3页码:13
ISSN号2469-9926
DOI10.1103/PhysRevA.111.032804
通讯作者Hong, Qizhen(hongqizhen@imech.ac.cn) ; Li, Jun(jli15@cqu.edu.cn)
英文摘要Energy exchanges among internal energy modes in O2 + N2 collisions directly affect the microscopic dynamical evolution of nonequilibrium phenomena in these gases. Quantum calculations of energy exchanges, especially those involving high molecular levels, are challenging due to their daunting computational costs. In this study, by capturing quantum effects associated with vibrational motions, we employ the improved mixed quantum-classical (MQC) method to obtain rate coefficients of both vibration-to-vibration (V-V) and vibrationto-translation or rotation (V-T-R) energy exchanges for O2 + N2 collisions over a wide temperature range (100-9000 K). This approach permits the achievement of results up to vibrational levels close to the molecular dissociation limit. The adopted potential-energy surface (PES) is formulated using a proper representation of both intermolecular and intramolecular components to provide the dependence of the interaction energy on molecular separation distances and molecular deformations. Notably, the MQC calculations with the new PES yield vibrational relaxation rate coefficients consistent with experimental data. In addition to the comprehensive MQC data, we utilize Gaussian process regression to predict rates for processes not directly computed, thus completing the V-V and V-T-R datasets for selected processes across full vibrational levels of O2 and N2. At low temperatures, notable anti-Arrhenius behavior is observed, which would enhance relaxation processes in cold environments typical of upper and planetary atmospheres. The extensive datasets are valuable for describing the kinetic behaviors of O2 and N2 across various vibrational levels and temperatures, aiding in addressing non-local thermodynamic equilibrium conditions where the influence of vibrationally excited air molecules cannot be ignored.
分类号二类
WOS关键词INELASTIC-COLLISIONS ; RATE CONSTANTS ; N-2 ; ENERGY ; SCATTERING ; MODEL ; RELAXATION ; EXCITATION ; RADIATION ; OXYGEN
资助项目Strategic Priority Research Program of the Chinese Academy of Sciences[XDB0620201] ; State Key Laboratory of High-Temperature Gas Dynamics Open Fund[2023KF03] ; Chinese Academy of Sciences Project for Young Scientists in Basic Research[YSBR-107] ; China Postdoctoral Science Foundation[2022M723233] ; National Natural Science Foundation of China[12302391] ; Spanish MICINN[PID2020-114654GB-I00]
WOS研究方向Optics ; Physics
语种英语
WOS记录号WOS:001447534300004
资助机构Strategic Priority Research Program of the Chinese Academy of Sciences ; State Key Laboratory of High-Temperature Gas Dynamics Open Fund ; Chinese Academy of Sciences Project for Young Scientists in Basic Research ; China Postdoctoral Science Foundation ; National Natural Science Foundation of China ; Spanish MICINN
其他责任者洪启臻，Li, Jun
源URL[http://dspace.imech.ac.cn/handle/311007/100721]  
专题力学研究所_高温气体动力学国家重点实验室
作者单位1.Chinese Acad Sci, State Key Lab High Temp Gas Dynam, Inst Mech, Beijing 100190, Peoples R China;
2.Univ Perugia, Dipartimento Chim Biol & Biotecnol, I-06123 Perugia, Italy;
3.Univ G dAnnunzio, Dipartimento Farm, I-66100 Chieti, Italy;
4.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China
5.Chongqing Univ, Sch Chem & Chem Engn, Chongqing 401331, Peoples R China;
6.Chongqing Univ, Chongqing Key Lab Chem Theory & Mech, Chongqing 401331, Peoples R China;
7.CSIC, Inst Fis Fundamental, Madrid 28006, Spain;
推荐引用方式
GB/T 7714		 Yang, Jiawei,Hong QZ,Bartolomei, Massimiliano,et al. Quantum-classical rate coefficients for O2 + N2 inelastic collisions with very high vibrational levels[J]. PHYSICAL REVIEW A,2025,111(3):13.
APA Yang, Jiawei.,洪启臻.,Bartolomei, Massimiliano.,Pirani, Fernando.,Coletti, Cecilia.,...&Li, Jun.(2025).Quantum-classical rate coefficients for O2 + N2 inelastic collisions with very high vibrational levels.PHYSICAL REVIEW A,111(3),13.
MLA Yang, Jiawei,et al."Quantum-classical rate coefficients for O2 + N2 inelastic collisions with very high vibrational levels".PHYSICAL REVIEW A 111.3(2025):13.

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来源：力学研究所

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