Energy exchange rate coefficients from vibrational inelastic O-2(<mml:mmultiscripts>Sigma g-3</mml:mmultiscripts>) + O-2(<mml:mmultiscripts>Sigma g-3</mml:mmultiscripts>) collisions on a new spin-averaged potential energy surface

doi:10.1063/5.0041244

CORC > 力学研究所 > 中国科学院力学研究所 > 高温气体动力学国家重点实验室

	Energy exchange rate coefficients from vibrational inelastic O-2(Sigma g-3) + O-2(Sigma g-3) collisions on a new spin-averaged potential energy surface
	Hong QZ(洪启臻)2,3; Sun QH(孙泉华)2,3; Pirani, Fernando 4; ValentinRodriguez, Monica A 5; HernandezLamoneda, Ramon 5; Coletti, Cecilia 6; Hernandez, Marta I 1; Bartolomei, Massimiliano 1
刊名	JOURNAL OF CHEMICAL PHYSICS
	2021-02-14
卷号	154 期号:6 页码:16
ISSN号	0021-9606
DOI	10.1063/5.0041244
通讯作者	Coletti, Cecilia(ccoletti@unich.it)
英文摘要	A new spin-averaged potential energy surface (PES) for non-reactive O-2(Sigma g-3) + O-2(Sigma g-3) collisions is presented. The potential is formulated analytically according to the nature of the principal interaction components, with the main van der Waals contribution described through the improved Lennard-Jones model. All the parameters involved in the formulation, having a physical meaning, have been modulated in restricted variation ranges, exploiting a combined analysis of experimental and ab initio reference data. The new PES is shown to be able to reproduce a wealth of different physical properties, ranging from the second virial coefficients to transport properties (shear viscosity and thermal conductivity) and rate coefficients for inelastic scattering collisions. Rate coefficients for the vibrational inelastic processes of O-2, including both vibration-to-vibration (V-V) and vibration-to-translation/rotation (V-T/R) energy exchanges, were then calculated on this PES using a mixed quantum-classical method. The effective formulation of the potential and its combination with an efficient, yet accurate, nuclear dynamics treatment allowed for the determination of a large database of V-V and V-T/R energy transfer rate coefficients in a wide temperature range.
分类号	二类
资助项目	Strategic Priority Research Program of the Chinese Academy of Sciences[XDA17030100] ; National Natural Science Foundation of China[11372325] ; National Natural Science Foundation of China[91116013] ; National Natural Science Foundation of China[FIS2017-84391-C2-2-P]
WOS研究方向	Chemistry ; Physics
语种	英语
WOS记录号	WOS:000630501600002
资助机构	Strategic Priority Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China
其他责任者	Coletti, Cecilia
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/86168]
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.CSIC, Inst Fis Fundamental, C Serrano 123, Madrid, Spain 2.Chinese Acad Sci, Inst Mech, State Key Lab High Temp Gas Dynam, Beijing 100190, Peoples R China; 3.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China; 4.Univ Perugia, Dipartimento Chim Biol & Biotecnol, Via Elce Sotto 8, I-06183 Perugia, Italy; 5.Univ Autonoma Estado Morelos, Ctr Invest Quim IICBA, Cuernavaca 62210, Morelos, Mexico; 6.Univ G dAnnunzio, Dipartimento Farm, Via Vestini, I-66100 Chieti, Italy;
推荐引用方式 GB/T 7714	Hong QZ,Sun QH,Pirani, Fernando,et al. Energy exchange rate coefficients from vibrational inelastic O-2(Sigma g-3) + O-2(Sigma g-3) collisions on a new spin-averaged potential energy surface[J]. JOURNAL OF CHEMICAL PHYSICS,2021,154(6):16.
APA	洪启臻.,孙泉华.,Pirani, Fernando.,ValentinRodriguez, Monica A.,HernandezLamoneda, Ramon.,...&Bartolomei, Massimiliano.(2021).Energy exchange rate coefficients from vibrational inelastic O-2(Sigma g-3) + O-2(Sigma g-3) collisions on a new spin-averaged potential energy surface.JOURNAL OF CHEMICAL PHYSICS,154(6),16.
MLA	洪启臻,et al."Energy exchange rate coefficients from vibrational inelastic O-2(Sigma g-3) + O-2(Sigma g-3) collisions on a new spin-averaged potential energy surface".JOURNAL OF CHEMICAL PHYSICS 154.6(2021):16.