Vibrational Energy Transfer in CO+N-2 Collisions: A Database for V-V and V-T/R Quantum-Classical Rate Coefficients

doi:10.3390/molecules26237152

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

	Vibrational Energy Transfer in CO+N-2 Collisions: A Database for V-V and V-T/R Quantum-Classical Rate Coefficients
	Hong, Qizhen 4,5; Bartolomei, Massimiliano 3; Coletti, Cecilia 2; Lombardi, Andrea 1; Sun, Quanhua 4,5; Pirani, Fernando 1
刊名	MOLECULES
	2021-12-01
卷号	26 期号:23 页码:27
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
通讯作者	Coletti, Cecilia(ccoletti@unich.it)
英文摘要	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.
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]
WOS关键词	RATE CONSTANTS ; CARBON-MONOXIDE ; CO ; TRANSITIONS ; DYNAMICS ; EXCHANGE ; STATE ; RELAXATION ; MOLECULES ; N-14(2)
WOS研究方向	Biochemistry & Molecular Biology ; Chemistry
语种	英语
WOS记录号	WOS:000742900600001
资助机构	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
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/88384]
专题	力学研究所_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.Univ Perugia, Dipartimento Chim Biol & Biotecnol, Via Elce Sotto, I-06183 Perugia, Italy 2.Univ G dAnnunzio, Dipartimento Farm, Via Vestini, I-66100 Chieti, Italy 3.CSIC, Inst Fis Fundamental, C Serrano 123, Madrid 28006, Spain 4.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China 5.Chinese Acad Sci, Inst Mech, State Key Lab High Temp Gas Dynam, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Hong, Qizhen,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, Qizhen,Bartolomei, Massimiliano,Coletti, Cecilia,Lombardi, Andrea,Sun, Quanhua,&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, Qizhen,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.