Energy exchange rate coefficients from vibrational inelastic O2(Σg−3) + O2(Σg−3) collisions on a new spin-averaged potential energy surface | |
Hong QZ(洪启臻)1,2; Sun QH(孙泉华)1,2; Pirani F3; Valentín-Rodríguez M4; Hernández-Lamoneda R4; Coletti C5; Hernández M6; Bartolomei M6 | |
发表期刊 | JOURNAL OF CHEMICAL PHYSICS |
2021-02 | |
卷号 | 154期号:6页码:064304 |
摘要 | A new spin-averaged potential energy surface (PES) for non-reactive O2(Σg−3Σg−3) + O2(Σg−3Σg−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 O2, 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. |
关键词 | hypersonic inelastic rate |
DOI | 10.1063/5.0041244 |
URL | 查看原文 |
收录类别 | SCI ; EI |
语种 | 英语 |
论文分区 | 二类 |
RpAuthor | Coletti C |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://dspace.imech.ac.cn/handle/311007/85790 |
专题 | 高温气体动力学国家重点实验室 |
通讯作者 | Coletti C |
作者单位 | 1.State Key Laboratory of High Temperature Gas Dynamics, Institute of Mechanics, Chinese Academy of Sciences, 100190 Beijing, China 2.School of Engineering Science, University of Chinese Academy of Sciences, Beijing 100049, China 3.Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia, via Elce di Sotto, 8 – 06183 Perugia, Italy 4.Centro de Investigaciones Químicas-IICBA, Universidad Autónoma del Estado de Morelos, Cuernavaca 62210, Morelos, Mexico 5.Dipartimento di Farmacia, Universitá G. d'Annunzio Chieti-Pescara, via dei Vestini, I-66100 Chieti, Italy 6.Instituto de Física Fundamental – CSIC, C/Serrano 123, Madrid, Spain |
推荐引用方式 GB/T 7714 | Hong QZ,Sun QH,Pirani F,et al. Energy exchange rate coefficients from vibrational inelastic O2(Σg−3) + O2(Σg−3) collisions on a new spin-averaged potential energy surface[J]. JOURNAL OF CHEMICAL PHYSICS,2021,154,6,:064304. |
APA | Hong QZ.,Sun QH.,Pirani F.,Valentín-Rodríguez M.,Hernández-Lamoneda R.,...&Bartolomei M.(2021).Energy exchange rate coefficients from vibrational inelastic O2(Σg−3) + O2(Σg−3) collisions on a new spin-averaged potential energy surface.JOURNAL OF CHEMICAL PHYSICS,154(6),064304. |
MLA | Hong QZ,et al."Energy exchange rate coefficients from vibrational inelastic O2(Σg−3) + O2(Σg−3) collisions on a new spin-averaged potential energy surface".JOURNAL OF CHEMICAL PHYSICS 154.6(2021):064304. |
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