IMECH-IR  > 高温气体动力学国家重点实验室
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
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2021-02
Volume154Issue:6Pages:064304
Abstract

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.

Keywordhypersonic inelastic rate
DOI10.1063/5.0041244
URL查看原文
Indexed BySCI ; EI
Language英语
Classification二类
ContributorColetti C
Citation statistics
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/85790
Collection高温气体动力学国家重点实验室
Corresponding AuthorColetti C
Affiliation1.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
Recommended Citation
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.
Files in This Item: Download All
File Name/Size DocType Version Access License
JCP2021.pdf(3209KB)期刊论文作者接受稿开放获取CC BY-NC-SAView Download
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Hong QZ(洪启臻)]'s Articles
[Sun QH(孙泉华)]'s Articles
[Pirani F]'s Articles
Baidu academic
Similar articles in Baidu academic
[Hong QZ(洪启臻)]'s Articles
[Sun QH(孙泉华)]'s Articles
[Pirani F]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Hong QZ(洪启臻)]'s Articles
[Sun QH(孙泉华)]'s Articles
[Pirani F]'s Articles
Terms of Use
No data!
Social Bookmark/Share
File name: JCP2021.pdf
Format: Adobe PDF
This file does not support browsing at this time
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.