Vibrational Energy Transfer in CO+N-2 Collisions: A Database for V-V and V-T/R Quantum-Classical Rate Coefficients | |
Hong QZ(洪启臻)1,2; Bartolomei, Massimiliano3; Coletti, Cecilia4; Lombardi, Andrea5; Sun QH(孙泉华)1,2; Pirani, Fernando5 | |
发表期刊 | MOLECULES |
2021-12-01 | |
卷号 | 26期号:23页码:27 |
摘要 | Knowledge of energy exchange rate constants in inelastic collisions is critically required for accurate characterization and simulation of several processes in gaseous environments, including planetary atmospheres, plasma, combustion, etc. Determination of these rate constants requires accurate potential energy surfaces (PESs) that describe in detail the full interaction region space and the use of collision dynamics methods capable of including the most relevant quantum effects. In this work, we produce an extensive collection of vibration-to-vibration (V-V) and vibration-to-translation/rotation (V-T/R) energy transfer rate coefficients for collisions between CO and N2 molecules using a mixed quantum-classical method and a recently introduced (A. Lombardi, F. Pirani, M. Bartolomei, C. Coletti, and A. Lagana, Frontiers in chemistry, 7, 309 (2019)) analytical PES, critically revised to improve its performance against ab initio and experimental data of different sources. The present database gives a good agreement with available experimental values of V-V rate coefficients and covers an unprecedented number of transitions and a wide range of temperatures. Furthermore, this is the first database of V-T/R rate coefficients for the title collisions. These processes are shown to often be the most probable ones at high temperatures and/or for highly excited molecules, such conditions being relevant in the modeling of hypersonic flows, plasma, and aerospace applications. |
关键词 | vibrational energy transfer inelastic scattering potential energy surface rate coefficients database quantum-classical nuclear dynamics quasi-classical trajectories |
DOI | 10.3390/molecules26237152 |
收录类别 | SCI |
语种 | 英语 |
WOS记录号 | WOS:000742900600001 |
关键词[WOS] | RATE CONSTANTS ; CARBON-MONOXIDE ; CO ; TRANSITIONS ; DYNAMICS ; EXCHANGE ; STATE ; RELAXATION ; MOLECULES ; N-14(2) |
WOS研究方向 | Biochemistry & Molecular Biology ; Chemistry |
WOS类目 | Biochemistry & Molecular Biology ; Chemistry, Multidisciplinary |
资助项目 | Strategic Priority Research Program of Chinese Academy of Sciences[XDA17030100] ; National Natural Science Foundation of China[11372325] ; National Natural Science Foundation of China[91116013] ; Spanish grant[PID2020-114654GB-I00] ; University of Perugia ; Fondo Ricerca di Base[RICBASE 2019-LOMBARDI] ; Italian Space Agency (ASI) Life in Space project[ASI N. 2019-3-U.0] |
项目资助者 | Strategic Priority Research Program of Chinese Academy of Sciences ; National Natural Science Foundation of China ; Spanish grant ; University of Perugia ; Fondo Ricerca di Base ; Italian Space Agency (ASI) Life in Space project |
论文分区 | 二类 |
力学所作者排名 | 1 |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://dspace.imech.ac.cn/handle/311007/88385 |
专题 | 高温气体动力学国家重点实验室 |
通讯作者 | Coletti, Cecilia |
作者单位 | 1.Chinese Acad Sci, Inst Mech, State Key Lab High Temp Gas Dynam, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China 3.CSIC, Inst Fis Fundamental, C Serrano 123, Madrid 28006, Spain 4.Univ G dAnnunzio, Dipartimento Farm, Via Vestini, I-66100 Chieti, Italy 5.Univ Perugia, Dipartimento Chim Biol & Biotecnol, Via Elce Sotto, I-06183 Perugia, Italy |
推荐引用方式 GB/T 7714 | Hong QZ,Bartolomei, Massimiliano,Coletti, Cecilia,et al. Vibrational Energy Transfer in CO+N-2 Collisions: A Database for V-V and V-T/R Quantum-Classical Rate Coefficients[J]. MOLECULES,2021,26,23,:27. |
APA | Hong QZ,Bartolomei, Massimiliano,Coletti, Cecilia,Lombardi, Andrea,Sun QH,&Pirani, Fernando.(2021).Vibrational Energy Transfer in CO+N-2 Collisions: A Database for V-V and V-T/R Quantum-Classical Rate Coefficients.MOLECULES,26(23),27. |
MLA | Hong QZ,et al."Vibrational Energy Transfer in CO+N-2 Collisions: A Database for V-V and V-T/R Quantum-Classical Rate Coefficients".MOLECULES 26.23(2021):27. |
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